Molecule card · MolClass #47336
14741141
14741141: 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
- 14741141Mitochondrial Fusion · compound_name
- MolClass ID
- 47336
- InChIKey
- CDVDIGKZZQTXMT-DTQAZKPQSA-N
- Canonical SMILES
- Oc1ccc(cc1)N=C2c3ccccc3(OC(O)=C2[N+](=O)[O-])
- Standard InChI
- InChI=1S/C15H10N2O5/c18-10-7-5-9(6-8-10)16-13-11-3-1-2-4-12(11)22-15(19)14(13)17(20)21/h1-8,18-19H/b16-13+
- Stored Murcko scaffold
- N(c1ccccc1)=C2C=COc3ccccc23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.092
- 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 · 14741141