Molecule card · MolClass #29207
4262481
4262481: 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
- 4262481Antifungal Pump Inhibitors · compound_name4262481Mitochondrial Fusion · compound_name
- MolClass ID
- 29207
- InChIKey
- DXJXXVHVCIHABU-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)OCc4nnc3n4(nc(c2cc(ccc2Cl)Cl)s3)
- Standard InChI
- InChI=1S/C16H10Cl2N4OS/c17-10-6-7-13(18)12(8-10)15-21-22-14(19-20-16(22)24-15)9-23-11-4-2-1-3-5-11/h1-8H,9H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)-c3ccccc3)COc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.994
- 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 · 4262481
Mitochondrial Fusion
Dataset #19 · 4262481