Molecule card · MolClass #32917
17387497
17387497: 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
- 17387497Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32917
- InChIKey
- YJTSVFGQLIKLGN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n5nnnc5(c4cnc2ccc(cc2c4(c3ccccc3))Cl)
- Standard InChI
- InChI=1S/C23H16ClN5/c1-15-7-10-18(11-8-15)29-23(26-27-28-29)20-14-25-21-12-9-17(24)13-19(21)22(20)16-5-3-2-4-6-16/h2-14H,1H3
- Stored Murcko scaffold
- n1nc(-c2cnc3ccccc3c2-c4ccccc4)n(n1)-c5ccccc5
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.
- 17406610#51150
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.86 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.831
- 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 · 17387497