Molecule card · MolClass #27707
24819864
24819864: 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
- 24819864Antifungal Pump Inhibitors · compound_name24819864Mitochondrial Fusion · compound_name
- MolClass ID
- 27707
- InChIKey
- MNXKNQJLDRAHLX-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1nc(N(C)C)n(n1)C(=O)c2cccs2
- Standard InChI
- InChI=1S/C11H15N5OS/c1-14(2)10-12-11(15(3)4)16(13-10)9(17)8-6-5-7-18-8/h5-7H,1-4H3
- Stored Murcko scaffold
- n1cnn(c1)[CH]c2sccc2
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
- 5
- 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
- 82.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.674
- 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 · 24819864
Mitochondrial Fusion
Dataset #19 · 24819864