Molecule card · MolClass #38881
7977870
7977870: 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
- 7977870Mitochondrial Fusion · compound_name
- MolClass ID
- 38881
- InChIKey
- UAPRLALETZHNAT-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(NCc1ccco1)C2(CCCCC2)O3
- Standard InChI
- InChI=1S/C14H17NO3/c16-13-9-12(15-10-11-5-4-8-17-11)14(18-13)6-2-1-3-7-14/h4-5,8-9,15H,1-3,6-7,10H2
- Stored Murcko scaffold
- o1cccc1CNC2=C[CH]OC23CCCCC3
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.
No other molecules currently have this stored scaffold.
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
- 51.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.934
- 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 · 7977870