Molecule card · MolClass #42305
7977124
7977124: 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
- 7977124Mitochondrial Fusion · compound_name
- MolClass ID
- 42305
- InChIKey
- JIMPDJFCYFNBSU-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(NCc1ccccc1)C2(CCCCC2)O3
- Standard InChI
- InChI=1S/C16H19NO2/c18-15-11-14(16(19-15)9-5-2-6-10-16)17-12-13-7-3-1-4-8-13/h1,3-4,7-8,11,17H,2,5-6,9-10,12H2
- Stored Murcko scaffold
- O1[CH]C=C(NCc2ccccc2)C13CCCCC3
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.
- 14739312#42525
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.237
- 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 · 7977124