Molecule card · MolClass #34785
22417027
22417027: 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
- 22417027Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34785
- InChIKey
- KHLVBKROGLPOEC-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N1CCN(CC1)c2ccc(cc2)NC(NC(=O)c3ccccc3)=S
- Standard InChI
- InChI=1S/C20H22N4O2S/c1-15(25)23-11-13-24(14-12-23)18-9-7-17(8-10-18)21-20(27)22-19(26)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H2,21,22,26,27)
- Stored Murcko scaffold
- [N]1CCN(c2ccc(cc2)N[CH]N[CH]c3ccccc3)CC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.206
- 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 · 22417027