Molecule card · MolClass #37613
22403099
22403099: 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
- 22403099Mitochondrial Fusion · compound_name
- MolClass ID
- 37613
- InChIKey
- NDBAWDSSBONYMP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cc(cn1)[N+](=O)[O-])NCC2CCCO2
- Standard InChI
- InChI=1S/C10H14N4O4/c15-10(11-5-9-2-1-3-18-9)7-13-6-8(4-12-13)14(16)17/h4,6,9H,1-3,5,7H2,(H,11,15)
- Stored Murcko scaffold
- n1cccn1C[CH]NCC2OCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.339
- 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 · 22403099