Molecule card · MolClass #25781
17514156
17514156: 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
- 17514156Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25781
- InChIKey
- BDCPERLODAXHDF-UHFFFAOYSA-O
- Canonical SMILES
- Cc1cccc(c1)C(O)(C(=O)NNc2ccc3ccccc3([n+]2))c4cccc(C)c4
- Standard InChI
- InChI=1S/C25H23N3O2/c1-17-7-5-10-20(15-17)25(30,21-11-6-8-18(2)16-21)24(29)28-27-23-14-13-19-9-3-4-12-22(19)26-23/h3-16,30H,1-2H3,(H,26,27)(H,28,29)/p+1
- Stored Murcko scaffold
- c1ccc(cc1)C([CH]NNc2ccc3ccccc3[nH+]2)c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.329
- 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 · 17514156