Molecule card · MolClass #26536
843746
843746: 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
- 843746Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26536
- InChIKey
- Not recorded
- Canonical SMILES
- Cc3cc4c5ccccc5(NC(c2c[nH]c1ccccc12)n4(n3))
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc2-c3ccccc3NC(c4c[nH]c5ccccc54)n12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.067
- 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 · 843746