Molecule card · MolClass #2965

303-47-9

303-47-9: 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: 2965
InChIKey: RWQKHEORZBHNRI-UHFFFAOYSA-N
Canonical SMILES: CC2Cc3c(cc(C(=O)NC(Cc1ccccc1)C(=O)O)c(O)c3(C(=O)O2))Cl
Standard InChI: InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)
Stored Murcko scaffold: O1[CH]c2cc(ccc2CC1)[CH]NCCc3ccccc3

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.

4825-86-9#5575
4825-86-9#7507

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.814 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.93; 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.

Toxicity Benchmark
Dataset #5 · 303-47-9