Murcko scaffold
Ring system with 2 rings and 12 atoms
85 chemicals on CompoundList share this ring system.
- Rings
- 2
- Scaffold atoms
- 12
- Chemicals
- 85
- With full pages
- 17
Scaffold SMILES
c1ncc(C[n+]2ccsc2)cn1
A Bemis-Murcko scaffold is what remains of a molecule when every side chain is removed: the rings and the chains that link them. Chemicals that share a scaffold often belong to the same compound series, which helps when you look for analogues, alternative suppliers or related building blocks.
![Murcko scaffold c1ncc(C[n+]2ccsc2)cn1](/scaffold/VOZNMBMJVMRVOB-UHFFFAOYSA-N/structure.svg)
Computed from the structures of the chemicals listed here. Stereo and charges are removed before the scaffold is taken.
Chemicals with this scaffold
Open one to see its structure, properties and suppliers.
Showing 1 to 48 of 85 chemicals
Thiamine triphosphate
CAS 15666-52-1C12H20N4O10P3S+
Thiamine
CAS 59-43-8C12H17N4OS+
![3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium chemical structure, C12H18N4O4PS+, CAS 10023-48-0](/s/HZSAJDVWZRBGIF-UHFFFAOYSA-O.svg)
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium
CAS 10023-48-0C12H18N4O4PS+
Thiamine diphosphate
CAS 136-08-3C12H19N4O7P2S+
Thiamine pyrophosphate
CAS 136-09-4C12H18N4O7P2S
Thiamine hydrochloride
CAS 67-03-8C12H18Cl2N4OS
Cocarboxylase (INN:DCF:JAN)
CAS 154-87-0C12H19ClN4O7P2S
Thiamine nitrate
CAS 532-43-4C12H17N5O4S
Thiamine triphosphoric acid ester
CAS 3475-65-8C12H19N4O10P3S
![3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium pyridine-3-carboxylate chemical structure, C18H22N5O6PS, CAS 17176-44-2](/s/RRGROXFLJUPTMK-UHFFFAOYSA-N.svg)
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium pyridine-3-carboxylate
CAS 17176-44-2C18H22N5O6PS
Thiamine naphthalene-1,5-disulfonate
CAS 573-09-1C22H24N4O7S3
Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, bromide (1:1)
CAS 7019-71-8C12H17BrN4OS
Beclotiamine
CAS 13471-78-8C12H16Cl2N4S
![3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium chemical structure, C12H16ClN4S+, CAS 20166-17-0](/s/QNJSQRKKBAWIPT-UHFFFAOYSA-N.svg)
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium
CAS 20166-17-0C12H16ClN4S+
3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium iodide monohydroiodide
CAS 4175-03-5C12H18I2N4OS
Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, iodide (1:1)
CAS 33232-06-3C12H17IN4OS
alpha-Lactylthiamine
CAS 82205-83-2C15H20N4O4S
2-Acetylthiamine pyrophosphate
CAS 104114-88-7C14H21ClN4O9P2S
Acetylthiamine
CAS 3419-28-1C14H19ClN4O2S
![Acetylthiamine [EP] chemical structure, C14H19N4O2S+, CAS 130967-52-1](/s/PDUYVBMLHXYKCF-UHFFFAOYSA-N.svg)
Acetylthiamine [EP]
CAS 130967-52-1C14H19N4O2S+
2-(1-Hydroxyethyl)thiamine pyrophosphate
CAS 20319-27-1C14H23ClN4O8P2S
Dimethialium
CAS 15659-74-2C11H15N4S+
Hydroxyethylthiamine
CAS 51230-37-6C14H21ClN4O2S
Thiiodine
CAS 53571-49-6C12H17ClIN4NaOS
- Homothiamineglycol53855-90-6C13H20Cl2N4O2S
- Thiamine monophosphate bis(glucosamine)20936-20-3C24H44ClN6O14PS
- Cocarboxylase chloride hydrochloride23883-45-6C12H20Cl2N4O7P2S
- Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(methylsulfinyl)ethyl)-, chloride, monohydrochloride33071-33-9C13H20Cl2N4OS2
- Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(methylthio)ethyl)-, chloride, monohydrochloride33071-34-0C13H20Cl2N4S2
- 2-Methyl-5-[[4-methyl-5-(2-methylsulfanylethyl)-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine686701-71-3C13H19N4S2+
- Ethylthiamine10593-44-9C13H19N4OS+
- Thiamine acetic acid22907-07-9C12H15N4O2S+
- 2-(alpha-Hydroxyethyl)thiamine diphosphate10055-47-7C14H23N4O8P2S+
- Thiamine phosphate ester dihydrogen phosphate salt635-97-2C12H20N4O8P2S
- O-Bromoacetylthiamine117826-71-8C14H18BrN4O2S+
- 5 suppliersThiamine monophosphate532-40-1C12H17N4O4PS
- Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, phosphate (1:1)582-38-7C12H19N4O5PS
- 2-(1-Ethoxy-2-hydroxy-1-oxo-2-propyl)-5-(2-hydroxyethyl)-3-[(6-imino-2-methyl-1,6-dihydro-5-pyrimidinyl)methyl]-4-methylthiazol-3-ium Chloride Hydrochloride76385-46-1C17H25ClN4O4S
- Thiamine bromide, monohydrobromide4234-86-0C12H18Br2N4OS
- 3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-1,3-thiazol-3-ium chloride hydrochloride63725-86-0C11H16Cl2N4OS
- Thiamine impurity 2424941-82-0C12H15ClN4O2S
- Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride, hydrochloride (1:1:1)16028-14-1C12H19Cl2N4O4PS
- 2-[3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl nitrate chloride18601-90-6C12H16ClN5O3S
- Ethyl thiamine bromide hydrobromide6309-04-2C13H20Br2N4OS
- 3-((4-Amino-2-methoxypyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride hydrochloride6964-56-3C12H18Cl2N4O2S
- 3-[(4-Amino-2-ethoxypyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride--hydrogen chloride (1/1/1)6965-11-3C13H20Cl2N4O2S
- 1 suppliers5-[[5-(2-Chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine, chloride, hydrochloride7275-24-3C12H17Cl3N4S
- Carbaspirin calcium, thiamine nitrate drug combination76282-90-1C31H38AlCaClN6O13S
Related scaffolds
Same ring framework with different atoms or bond orders
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O=S(=O)(c1ccccc1)N1CCCC1146 chemicals
c1ccc(Cn2ccnc2)cc1107 chemicals![Scaffold c1ccc(N=c2[nH]ccs2)cc1](/scaffold/OGVGQYZRJXSMGC-UHFFFAOYSA-N/structure.svg)
c1ccc(N=c2[nH]ccs2)cc198 chemicals
O=C1NC(=S)SC1=Cc1ccccc186 chemicals
O=C(c1ccccc1)N1CCCC186 chemicals
O=S(=O)(c1ccccc1)n1ccnc184 chemicals![Scaffold O=C(c1ccccc1)c1cc[nH]c1](/scaffold/DSNSKSWTLGZGAN-UHFFFAOYSA-N/structure.svg)
O=C(c1ccccc1)c1cc[nH]c177 chemicals
c1ccc(Cn2ccnn2)cc177 chemicals
c1ccc(Cc2cncs2)cc175 chemicals
c1ccc(Cn2cccc2)cc163 chemicals