Molecule card · MolClass #24632

2153-0972

2153-0972: 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: 2153-0972Compound aggregation · compound_name
MolClass ID: 24632
InChIKey: JZYDBMJYNIJUOG-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C(=O)Nc2ccc(cc2)NC(=O)c3ccccc3
Standard InChI: InChI=1S/C23H22N2O5/c1-28-19-13-16(14-20(29-2)21(19)30-3)23(27)25-18-11-9-17(10-12-18)24-22(26)15-7-5-4-6-8-15/h4-14H,1-3H3,(H,24,26)(H,25,27)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccc(cc2)N[CH]c3ccccc3

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.

1161772#12978
2783-5196#24649

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.441; 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 · 2153-0972