Molecule card · MolClass #28971
24782675
24782675: 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
- 24782675Antifungal Pump Inhibitors · compound_name24782675Mitochondrial Fusion · compound_name
- MolClass ID
- 28971
- InChIKey
- CDYNJYJDFHBRGN-UHFFFAOYSA-N
- Canonical SMILES
- CC2=NN1C(=O)C(=CN=C1S2)NC(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C13H9ClN4O2S/c1-7-17-18-12(20)10(6-15-13(18)21-7)16-11(19)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,16,19)
- Stored Murcko scaffold
- N=1C=C([CH]N2N=CSC12)N[CH]c3ccccc3
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
- 6
- 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
- 99.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.756 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.262
- 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 · 24782675
Mitochondrial Fusion
Dataset #19 · 24782675