Molecule card · MolClass #34986
17514009
17514009: 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
- 17514009Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34986
- InChIKey
- ISDHNTLTLPEJQF-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc2nc(c(cc2(c1))C4CC(=NN4(C(=O)c3cccs3))c5ccccc5)Cl
- Standard InChI
- InChI=1S/C25H20ClN3O2S/c1-2-31-18-10-11-20-17(13-18)14-19(24(26)27-20)22-15-21(16-7-4-3-5-8-16)28-29(22)25(30)23-9-6-12-32-23/h3-14,22H,2,15H2,1H3
- Stored Murcko scaffold
- n1cc(cc2ccccc12)C3N(N=C(c4ccccc4)C3)[CH]c5sccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.965 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.716
- 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 · 17514009