Molecule card · MolClass #24951
8013-0161
8013-0161: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 8013-0161Compound aggregation · compound_name
- MolClass ID
- 24951
- InChIKey
- RERBEDXZFILKEE-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=NN(c1ccccc1)C4C(=O)N(c2ccc(cc2)Cl)C(=O)C34
- Standard InChI
- InChI=1S/C19H14ClN3O4/c1-27-19(26)15-14-16(23(21-15)13-5-3-2-4-6-13)18(25)22(17(14)24)12-9-7-11(20)8-10-12/h2-10,14,16H,1H3
- Stored Murcko scaffold
- N1=CC2[CH]N([CH]C2N1c3ccccc3)c4ccccc4
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.
- 17513979#41007
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.786 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.489
- 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 · 8013-0161