Molecule card · MolClass #45607
24817075
24817075: 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
- 24817075Mitochondrial Fusion · compound_name
- MolClass ID
- 45607
- InChIKey
- AWRCUMANIORGOE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNc1ccccn1)c2ccccc2(CC[N+](=O)[O-])
- Standard InChI
- InChI=1S/C14H14N4O3/c19-14(17-16-13-7-3-4-9-15-13)12-6-2-1-5-11(12)8-10-18(20)21/h1-7,9H,8,10H2,(H,15,16)(H,17,19)
- Stored Murcko scaffold
- n1ccccc1NN[CH]c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.873
- 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 · 24817075