Molecule card · MolClass #38287
14728096
14728096: 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
- 14728096Mitochondrial Fusion · compound_name
- MolClass ID
- 38287
- InChIKey
- VSBWMBVDBVSDIQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)C(=O)c2c(c(C)nn2(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H13N5O3/c1-6-5-7(2)15(12-6)11(17)10-9(16(18)19)8(3)13-14(10)4/h5H,1-4H3
- Stored Murcko scaffold
- n1ccc([CH]n2nccc2)[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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.479
- 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 · 14728096