Molecule card · MolClass #29575
56463259
56463259: 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
- 56463259Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29575
- InChIKey
- Not recorded
- Canonical SMILES
- O=S6(=O)(N(CCN1CC=C(CC1)c3c[nH]c2cc(F)ccc23)c5cccc4CCCN6(c45))
- Standard InChI
- null
- Stored Murcko scaffold
- S1N(c2cccc3c2N1CCC3)CCN4CC=C(c5c[nH]c6ccccc65)CC4
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.
- LOPAC 01005#587
- 4605800#9674
- 4605800#9939
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.546 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.18
- 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 · 56463259