Molecule card · MolClass #27825
24840132
24840132: 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
- 24840132Antifungal Pump Inhibitors · compound_name3716125Mitochondrial Fusion · compound_name
- MolClass ID
- 27825
- InChIKey
- DKFSLHUOFJUDKN-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c1cc(sn1)P(c2nccn2(C=C))(c3nccn3(C=C))=S
- Standard InChI
- InChI=1S/C17H21N6PS2/c1-5-21(6-2)14-13-15(26-20-14)24(25,16-18-9-11-22(16)7-3)17-19-10-12-23(17)8-4/h7-13H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1sc(cc1)P(c2ncc[nH]2)c3ncc[nH]3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.445
- 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 · 24840132
Mitochondrial Fusion
Dataset #19 · 3716125