Molecule card · MolClass #1436

Griseofulvin

Griseofulvin: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: GriseofulvinFlucanozole Synergizer · compound_name
103178852Liver Toxcicity · compound_name
MolClass ID: 1436
InChIKey: DDUHZTYCFQRHIY-RBHXEPJQSA-N
Canonical SMILES: COc2cc(OC)c(c3OC1(C(C)CC(=O)C=C1(OC))(C(=O)c23))Cl
Standard InChI: InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
Stored Murcko scaffold: O1c2ccccc2[CH]C13C=C[CH]CC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

griseofulvin#1238
COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=CC(=O)CC1C#155571

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.767 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.115; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Griseofulvin
Ames Categorization
Dataset #6 · 126-07-8
Liver Toxcicity
Dataset #17 · 103178852