Molecule card · MolClass #28235
26725718
26725718: 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
- 26725718Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28235
- InChIKey
- KCAANTLEXQECNW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc5c(c2CC(C)(C)OCc12)c4N=C(NCCN)N(c3cccc(c3)Cl)C(=O)c4s5
- Standard InChI
- InChI=1S/C23H24ClN5O2S/c1-12-16-11-31-23(2,3)10-15(16)17-18-19(32-20(17)27-12)21(30)29(22(28-18)26-8-7-25)14-6-4-5-13(24)9-14/h4-6,9H,7-8,10-11,25H2,1-3H3,(H,26,28)
- Stored Murcko scaffold
- n1cc2c(c3c1sc4[CH]N(C=Nc43)c5ccccc5)CCOC2
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.
- 17505836#40525
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.989 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.523
- 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 · 26725718