Molecule card · MolClass #5086

4947-27-7

4947-27-7: 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: 5086
InChIKey: KESAQCMKDBKYJD-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc1C(=O)c4ccccc4(C(=O)c1c3(Nc2ccccc2))
Standard InChI: InChI=1S/C21H15NO2/c1-13-11-12-17-18(19(13)22-14-7-3-2-4-8-14)21(24)16-10-6-5-9-15(16)20(17)23/h2-12,22H,1H3
Stored Murcko scaffold: c1ccc(cc1)Nc2cccc3cc4ccccc4cc32

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.

2580-78-1#3195
81-48-1#3858
4403-90-1#7353
3246414#9970
272572#11178

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.546; 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.

Toxicity Benchmark
Dataset #5 · 4947-27-7
Ames Categorization
Dataset #6 · 4947-27-7