Molecule card · MolClass #41965
14744583
14744583: 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
- 14744583Mitochondrial Fusion · compound_name
- MolClass ID
- 41965
- InChIKey
- HBDLRCWFZJVFHO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC(=C(C(=O)c2ccc(C)c(c2)[N+](=O)[O-])[n+]3ccccc3)[S-]
- Standard InChI
- InChI=1S/C23H21N3O3S/c1-15-8-10-19(13-17(15)3)24-23(30)21(25-11-5-4-6-12-25)22(27)18-9-7-16(2)20(14-18)26(28)29/h4-14H,1-3H3,(H-,24,27,30)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C(=CNc2ccccc2)[n+]3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.695
- 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 · 14744583