Molecule card · MolClass #24627
2036-0897
2036-0897: 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
- 2036-0897Compound aggregation · compound_name
- MolClass ID
- 24627
- InChIKey
- KBINBBSQFCFZOG-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1ccc(cc1)C(=O)c2ccc3c(c2)C(=O)N(C3(=O))c4ccccn4
- Standard InChI
- InChI=1S/C21H12N2O5/c24-18(12-4-6-13(7-5-12)21(27)28)14-8-9-15-16(11-14)20(26)23(19(15)25)17-3-1-2-10-22-17/h1-11H,(H,27,28)
- Stored Murcko scaffold
- n1ccccc1-n2cc3ccc([CH]c4ccccc4)cc3c2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.345
- 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 · 2036-0897