Molecule card · MolClass #29130
24788780
24788780: 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
- 24788780Antifungal Pump Inhibitors · compound_name24788780Mitochondrial Fusion · compound_name
- MolClass ID
- 29130
- InChIKey
- HYUKCVYNEMWDBE-LFYBBSHMSA-N
- Canonical SMILES
- CC(Nc1nnc(O)nc1(O))C(=O)NN=Cc2cccs2
- Standard InChI
- InChI=1S/C11H12N6O3S/c1-6(13-8-10(19)14-11(20)17-15-8)9(18)16-12-5-7-3-2-4-21-7/h2-6H,1H3,(H,13,15)(H,16,18)(H2,14,17,19,20)/b12-5+
- Stored Murcko scaffold
- n1nc(cnc1)NC[CH]NN=Cc2sccc2
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 160.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.673
- 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 · 24788780
Mitochondrial Fusion
Dataset #19 · 24788780