Molecule card · MolClass #39240
17412016
17412016: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17412016Mitochondrial Fusion · compound_name
- MolClass ID
- 39240
- InChIKey
- PMDBJKNHOOVDOO-UHFFFAOYSA-N
- Canonical SMILES
- Cn1nc(nc1Sc2ccc(cc2)C(C)(C)C)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H16N4O2S/c1-13(2,3)9-5-7-10(8-6-9)20-12-14-11(17(18)19)15-16(12)4/h5-8H,1-4H3
- Stored Murcko scaffold
- n1cnc(Sc2ccccc2)[nH]1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 99.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.137
- 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.
Mitochondrial Fusion
Dataset #19 · 17412016