Molecule card · MolClass #29129
47195539
47195539: 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
- 47195539Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29129
- InChIKey
- Not recorded
- Canonical SMILES
- Cc2cc3[nH]c1ccccc1c3(cn2)
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc2[nH]c3ccccc3c2c1
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.
- 79642-25-4#4857
- 79642-33-4#5308
- 62450-06-0#6692
- 79642-27-6#7182
- 62450-07-1#7599
- 62450-06-0#8786
- 1678323#16447
- 858898#39147
- 14742081#39491
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 182.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.594
- 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 · 47195539