Molecule card · MolClass #27299
17511918
17511918: 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
- 17511918Antifungal Pump Inhibitors · compound_name17511918Mitochondrial Fusion · compound_name
- MolClass ID
- 27299
- InChIKey
- JDWYDRKKWNRMCA-UHFFFAOYSA-N
- Canonical SMILES
- CCC2(C)(Cc3nc4NC(N(c1ccccc1)C(=O)c4(cc3(CO2)))=S)
- Standard InChI
- InChI=1S/C19H19N3O2S/c1-3-19(2)10-15-12(11-24-19)9-14-16(20-15)21-18(25)22(17(14)23)13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3,(H,20,21,25)
- Stored Murcko scaffold
- n1c2N[CH]N([CH]c2cc3c1CCOC3)c4ccccc4
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.
- 17512575#39241
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.435
- 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 · 17511918
Mitochondrial Fusion
Dataset #19 · 17511918