Molecule card · MolClass #33570
49816389
49816389: 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
- 49816389Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33570
- InChIKey
- FXEATNROWGBUOA-UHFFFAOYSA-N
- Canonical SMILES
- CCc2c(C)scc2(C(=O)N1CCCN(C)CC1)
- Standard InChI
- InChI=1S/C14H22N2OS/c1-4-12-11(2)18-10-13(12)14(17)16-7-5-6-15(3)8-9-16/h10H,4-9H2,1-3H3
- Stored Murcko scaffold
- s1ccc(c1)[CH]N2CCNCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.421
- 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 · 49816389