Molecule card · MolClass #26040
24807094
24807094: 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
- 24807094Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26040
- InChIKey
- JIJPVRICJADSCO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3=NNC2(CCOC(C)(C)C2)S3
- Standard InChI
- InChI=1S/C15H20N2OS/c1-11-4-6-12(7-5-11)13-16-17-15(19-13)8-9-18-14(2,3)10-15/h4-7,17H,8-10H2,1-3H3
- Stored Murcko scaffold
- N=1NC2(SC1c3ccccc3)CCOCC2
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.
- 1939631#15965
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.329
- 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 · 24807094