Molecule card · MolClass #44696
24823563
24823563: 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
- 24823563Mitochondrial Fusion · compound_name
- MolClass ID
- 44696
- InChIKey
- JTNAFXIQJPGICF-AUEPDCJTSA-N
- Canonical SMILES
- COCc3cc(C)nc(NN=Cc1ccc(o1)c2ccc(cc2[N+](=O)[O-])Cl)c3(C#N)
- Standard InChI
- InChI=1S/C20H16ClN5O4/c1-12-7-13(11-29-2)17(9-22)20(24-12)25-23-10-15-4-6-19(30-15)16-5-3-14(21)8-18(16)26(27)28/h3-8,10H,11H2,1-2H3,(H,24,25)/b23-10+
- Stored Murcko scaffold
- N(=Cc1oc(cc1)-c2ccccc2)Nc3ncccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.826 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.73
- 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 · 24823563