Molecule card · MolClass #24880
K907-0076
K907-0076: 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
- K907-0076Compound aggregation · compound_name
- MolClass ID
- 24880
- InChIKey
- CIGGFRPDPSLZAT-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccccc4(OCc1nc(no1)c2ccc(cc2)NC(=O)c3ccco3)
- Standard InChI
- InChI=1S/C21H17N3O4/c1-14-5-2-3-6-17(14)27-13-19-23-20(24-28-19)15-8-10-16(11-9-15)22-21(25)18-7-4-12-26-18/h2-12H,13H2,1H3,(H,22,25)
- Stored Murcko scaffold
- n1oc(nc1-c2ccc(cc2)N[CH]c3occc3)COc4ccccc4
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.
- 14735954#51579
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.683
- 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 · K907-0076