Molecule card · MolClass #31918
85146466
85146466: 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
- 85146466Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31918
- InChIKey
- JJTOWAJVCFLGMI-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2c(c1CN(CCc1s2)C(C)C)c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C19H21N3OS2/c1-11(2)22-9-8-15-13(10-22)17(18(24-15)20-12(3)23)19-21-14-6-4-5-7-16(14)25-19/h4-7,11H,8-10H2,1-3H3,(H,20,23)
- Stored Murcko scaffold
- n1c(sc2ccccc12)-c3csc4c3CNCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.361
- 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 · 85146466