Molecule card · MolClass #32636
47200194
47200194: 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
- 47200194Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32636
- InChIKey
- IRRAWXGFJWDIHN-UHFFFAOYSA-N
- Canonical SMILES
- OCCCn4c5cc(c(cc5(nc4(C1CCCN1c2nc(cs2)c3ccc(cc3)Cl)))Cl)Cl
- Standard InChI
- InChI=1S/C23H21Cl3N4OS/c24-15-6-4-14(5-7-15)19-13-32-23(28-19)30-8-1-3-20(30)22-27-18-11-16(25)17(26)12-21(18)29(22)9-2-10-31/h4-7,11-13,20,31H,1-3,8-10H2
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N3CCCC3c4nc5ccccc5[nH]4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 507.865 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.63
- 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 · 47200194