Molecule card · MolClass #33097
7977273
7977273: 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
- 7977273Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33097
- InChIKey
- KUZZDKUAFVUVPC-MHWRWJLKSA-N
- Canonical SMILES
- ON=CC=2C(=O)N3C=CC=CC3(=NC=2(Nc1ccccc1))
- Standard InChI
- InChI=1S/C15H12N4O2/c20-15-12(10-16-21)14(17-11-6-2-1-3-7-11)18-13-8-4-5-9-19(13)15/h1-10,17,21H/b16-10+
- Stored Murcko scaffold
- N=1C(=C[CH]N2C=CC=CC12)Nc3ccccc3
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.137
- 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 · 7977273