Molecule card · MolClass #24924

4393-0101

4393-0101: 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

Imported compound names: 4393-0101Compound aggregation · compound_name
MolClass ID: 24924
InChIKey: VCVJTMAUNRFBTN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(=O)C3=C(O)C(=O)N(CCCC(=O)O)C3(c2ccccc2)
Standard InChI: InChI=1S/C22H21NO5/c1-14-9-11-16(12-10-14)20(26)18-19(15-6-3-2-4-7-15)23(22(28)21(18)27)13-5-8-17(24)25/h2-4,6-7,9-12,19,27H,5,8,13H2,1H3,(H,24,25)
Stored Murcko scaffold: [N]1[CH]C=C([CH]c2ccccc2)C1c3ccccc3

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.

859897#35477
858697#35484

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.785; 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.

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

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound aggregation
Dataset #16 · 4393-0101