Molecule card · MolClass #27398
17506009
17506009: 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
- 17506009Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27398
- InChIKey
- XBUHWNFGGVGKEF-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN1CNC(N(C1)c2ccccc2(OCC))=S
- Standard InChI
- InChI=1S/C15H23N3OS/c1-3-5-10-17-11-16-15(20)18(12-17)13-8-6-7-9-14(13)19-4-2/h6-9H,3-5,10-12H2,1-2H3,(H,16,20)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]NCNC2
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.979
- 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 · 17506009