Molecule card · MolClass #34660
24808355
24808355: 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
- 24808355Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34660
- InChIKey
- NSYFRZOAXQRLNG-XSFVSMFZSA-N
- Canonical SMILES
- CC(=NNC(=O)CCCNc1ccccc1)c2ccncc2
- Standard InChI
- InChI=1S/C17H20N4O/c1-14(15-9-12-18-13-10-15)20-21-17(22)8-5-11-19-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11H2,1H3,(H,21,22)/b20-14+
- Stored Murcko scaffold
- n1ccc(C=NN[CH]CCCNc2ccccc2)cc1
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
- 5
- 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
- 66.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.852
- 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 · 24808355