Molecule card · MolClass #38384
24821932
24821932: 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
- 24821932Mitochondrial Fusion · compound_name
- MolClass ID
- 38384
- InChIKey
- QTGYPUPQGKHIKQ-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)Cn3nc(nc3(Oc2ccccc2(C(=O)N1CCOCC1)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H16N6O6/c16-12(22)9-20-15(17-14(18-20)21(24)25)27-11-4-2-1-3-10(11)13(23)19-5-7-26-8-6-19/h1-4H,5-9H2,(H2,16,22)
- Stored Murcko scaffold
- n1cnc(Oc2ccccc2[CH]N3CCOCC3)[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.
- 24780102#41506
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 155.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.111
- 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 · 24821932