Molecule card · MolClass #26989
46501214
46501214: 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
- 46501214Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26989
- InChIKey
- Not recorded
- Canonical SMILES
- CCC2CN(C)C3Cc1c9ccccc9([nH]c1C(CC2C3(C(=O)OC))c7c(ccc6c8CCN4CC5CC(CC)C4C(C5)(C(=O)OC)c8([nH]c67))OC)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3c2CC4NCCC(CC3c5cccc6c5[nH]c7c6CCN8CC9CCC8C7C9)C4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 706.914 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.085
- 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 · 46501214