Molecule card · MolClass #8716

458-37-7

458-37-7: 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: 8716
InChIKey: VFLDPWHFBUODDF-FCXRPNKRSA-N
Canonical SMILES: COc2cc(C=CC(=O)CC(=O)C=Cc1ccc(O)c(c1)OC)ccc2(O)
Standard InChI: InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
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
3001893#11962
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: 2.953; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 458-37-7