Molecule card · MolClass #3156

64808-48-6

64808-48-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 3156
InChIKey: UGDPYGKWIHHBMB-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c2ccccc2(Nc1cc(ccc1(C(=O)O))Cl)
Standard InChI: InChI=1S/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)
Stored Murcko scaffold: c1ccc(cc1)Nc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.687 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.944; 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 · 64808-48-6
Ames Categorization
Dataset #6 · 64808-48-6