Molecule card · MolClass #17567

3121643

3121643: 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: 17567
InChIKey: VEUYTYUFIYBKAF-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(C(=O)C3C(=O)NC1(C)(CC3(c2cc(ccc2(O1))Cl)))
Standard InChI: InChI=1S/C20H18ClNO4/c1-20-10-14(13-9-11(21)7-8-16(13)26-20)17(19(24)22-20)18(23)12-5-3-4-6-15(12)25-2/h3-9,14,17H,10H2,1-2H3,(H,22,24)
Stored Murcko scaffold: O1c2ccccc2C3CC1N[CH]C3[CH]c4ccccc4

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.

ZINC03911473#23578
4244083#38141
7966760#38352

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.815 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.536; 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.

Auto-fluorescence Prediction
Dataset #13 · 3121643