Molecule card · MolClass #41190
24811300
24811300: 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
- 24811300Mitochondrial Fusion · compound_name
- MolClass ID
- 41190
- InChIKey
- XCTIHFILMXCQSS-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(Oc2ccccc12)c3cccc(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H10N2O4/c17-13-11-6-1-2-7-12(11)20-14(15-13)9-4-3-5-10(8-9)16(18)19/h1-8,14H,(H,15,17)
- Stored Murcko scaffold
- O1c2ccccc2[CH]NC1c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.974
- 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 · 24811300