Molecule card · MolClass #11962

3001893

3001893: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11962
InChIKey: VZMSCIKIANDZNI-OAMUUVBCSA-N
Canonical SMILES: COc2ccc(C=CC(=O)CC(=O)C=Cc1cccc(O)c1(OC))cc2(O)
Standard InChI: InChI=1S/C21H20O6/c1-26-20-11-7-14(12-19(20)25)6-9-16(22)13-17(23)10-8-15-4-3-5-18(24)21(15)27-2/h3-12,24-25H,13H2,1-2H3/b9-6+,10-8+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]C[CH]C=Cc2ccccc2

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.

458-37-7#2889
458-37-7#8716
HMDB02114#24041

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.785; 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.

BetaCell Transdifferentiation
Dataset #11 · 3001893