Molecule card · MolClass #28248
24826426
24826426: 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
- 24826426Antifungal Pump Inhibitors · compound_name24826426Mitochondrial Fusion · compound_name
- MolClass ID
- 28248
- InChIKey
- RNJDIEPAHFIZCH-UHFFFAOYSA-N
- Canonical SMILES
- CC=3CC2(C(N)=NN(c1ccccc1)C2(=O))SCC=3(C)
- Standard InChI
- InChI=1S/C15H17N3OS/c1-10-8-15(20-9-11(10)2)13(16)17-18(14(15)19)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,16,17)
- Stored Murcko scaffold
- N1=CC2(SCC=CC2)[CH]N1c3ccccc3
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.
- 14743850#51416
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.761
- 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 · 24826426
Mitochondrial Fusion
Dataset #19 · 24826426