Molecule card · MolClass #27367
24815019
24815019: 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
- 24815019Antifungal Pump Inhibitors · compound_name24815019Mitochondrial Fusion · compound_name
- MolClass ID
- 27367
- InChIKey
- VXMNKSHHJUNWGH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2nc3c(O)n4CCCSc4(nc3(c2(c1)))
- Standard InChI
- InChI=1S/C14H13N3O2S/c1-19-8-3-4-10-9(7-8)11-12(15-10)13(18)17-5-2-6-20-14(17)16-11/h3-4,7,18H,2,5-6H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2c-3nc4SCCCn4cc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.942
- 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 · 24815019
Mitochondrial Fusion
Dataset #19 · 24815019