Molecule card · MolClass #35169
17413308
17413308: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17413308Antifungal Pump Inhibitors · compound_name17413308Mitochondrial Fusion · compound_name
- MolClass ID
- 35169
- InChIKey
- WVHCLZPALYLBHE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)C(=O)NC(Nc2ccc(cc2)Cc3ccncc3)=S
- Standard InChI
- InChI=1S/C21H19N3OS/c1-15-3-2-4-18(13-15)20(25)24-21(26)23-19-7-5-16(6-8-19)14-17-9-11-22-12-10-17/h2-13H,14H2,1H3,(H2,23,24,25,26)
- Stored Murcko scaffold
- n1ccc(cc1)Cc2ccc(cc2)N[CH]N[CH]c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.596
- 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 · 17413308
Mitochondrial Fusion
Dataset #19 · 17413308