Molecule card · MolClass #32885
17509723
17509723: 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
- 17509723Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32885
- InChIKey
- SDNBEVPGQRBNEI-UHFFFAOYSA-N
- Canonical SMILES
- COc5ccccc5(CNC(=O)c2ccc3NC4=Nc1ccccc1C4(=Nc3(c2)))
- Standard InChI
- InChI=1S/C23H18N4O2/c1-29-20-9-5-2-6-15(20)13-24-23(28)14-10-11-18-19(12-14)25-21-16-7-3-4-8-17(16)26-22(21)27-18/h2-12H,13H2,1H3,(H,24,28)(H,26,27)
- Stored Murcko scaffold
- N=1c2ccccc2C3=Nc4cc(ccc4NC13)[CH]NCc5ccccc5
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.
- 17504747#44439
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.55
- 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 · 17509723