Molecule card · MolClass #40197
24804172
24804172: 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
- 24804172Mitochondrial Fusion · compound_name
- MolClass ID
- 40197
- InChIKey
- RCDGIBAZGMGOCN-UHFFFAOYSA-N
- Canonical SMILES
- NC=3C(=O)Oc1ccccc1C=3(NCCc2ccccc2)
- Standard InChI
- InChI=1S/C17H16N2O2/c18-15-16(19-11-10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)21-17(15)20/h1-9,19H,10-11,18H2
- Stored Murcko scaffold
- O1[CH]C=C(NCCc2ccccc2)c3ccccc13
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.
- 17403528#31932
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.55
- 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 · 24804172