Molecule card · MolClass #34450
49825979
49825979: 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
- 49825979Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34450
- InChIKey
- ZARHIYPZUGNXBI-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)NC(=O)NC3CCCc2ccccc23
- Standard InChI
- InChI=1S/C19H22N2O2/c1-2-23-16-12-10-15(11-13-16)20-19(22)21-18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,2,5,7,9H2,1H3,(H2,20,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NC2c3ccccc3CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.84
- 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 · 49825979