Molecule card · MolClass #30730
24802065
24802065: 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
- 24802065Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30730
- InChIKey
- JMZBDXCPYBTTHJ-FSJBWODESA-N
- Canonical SMILES
- COc4ccccc4(N=Cc2c(C)c(C#N)c3nc1ccccc1n3(c2(O)))
- Standard InChI
- InChI=1S/C21H16N4O2/c1-13-14(11-22)20-24-16-7-3-5-9-18(16)25(20)21(26)15(13)12-23-17-8-4-6-10-19(17)27-2/h3-10,12,26H,1-2H3/b23-12+
- Stored Murcko scaffold
- N(=Cc1ccc2nc3ccccc3n2c1)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.039
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24802065