Molecule card · MolClass #4479

180913-77-3

180913-77-3: 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: 4479
InChIKey: IKVXMGABJCJXTD-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc2C(=O)C(=O)c4cccc3ccc1c2c34
Standard InChI: InChI=1S/C18H11NO3/c1-9(20)19-14-8-7-13-16-11(14)6-5-10-3-2-4-12(15(10)16)17(21)18(13)22/h2-8H,1H3,(H,19,20)
Stored Murcko scaffold: c1cc2ccc3cccc4ccc(c1)c2c34

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.954; 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 · 180913-77-3
Ames Categorization
Dataset #6 · 180913-77-3