Molecule card · MolClass #33642
4262350
4262350: 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
- 4262350Antifungal Pump Inhibitors · compound_name4262350Mitochondrial Fusion · compound_name
- MolClass ID
- 33642
- InChIKey
- DCMDRUNBTOYUFA-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N=C(NCc1ccco1)Sc3ncccc23
- Standard InChI
- InChI=1S/C12H9N3O2S/c16-10-9-4-1-5-13-11(9)18-12(15-10)14-7-8-3-2-6-17-8/h1-6H,7H2,(H,14,15,16)
- Stored Murcko scaffold
- n1cccc2[CH]N=C(Sc12)NCc3occc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.195
- 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 · 4262350
Mitochondrial Fusion
Dataset #19 · 4262350