Molecule card · MolClass #24720

4491-1013

4491-1013: 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: 4491-1013Compound aggregation · compound_name
MolClass ID: 24720
InChIKey: LQNAMKBCLZNDFU-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(C(=O)Nc1ccc(C)cc1)N2C(=O)c3ccccc3(C2(=O))
Standard InChI: InChI=1S/C20H20N2O3/c1-12(2)17(18(23)21-14-10-8-13(3)9-11-14)22-19(24)15-6-4-5-7-16(15)20(22)25/h4-12,17H,1-3H3,(H,21,23)
Stored Murcko scaffold: c1ccc(cc1)N[CH]Cn2cc3ccccc3c2

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.

CC(n1c(=O)c2ccccc2c1=O)C(=O)Nc1cc(C)cc(C)c1#152377

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.49; 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 · 4491-1013