Molecule card · MolClass #34915
22404489
22404489: 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
- 22404489Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34915
- InChIKey
- WFWNEUHFWIIRIP-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)C(Nc2ccc(cc2Cl)Cl)=S
- Standard InChI
- InChI=1S/C12H14Cl2N2S/c13-9-4-5-11(10(14)8-9)15-12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,17)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2CCCCC2
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.
- 24794269#49558
- RDR 01685#80589
- RDR 01686#81140
- CCOC(=O)C1CCN(CC1)C(=S)Nc1ccccc1C(F)(F)F#154761
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.482
- 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 · 22404489