Molecule card · MolClass #50496
17512037
17512037: 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
- 17512037Mitochondrial Fusion · compound_name
- MolClass ID
- 50496
- InChIKey
- MVQYAJKJFLZDIV-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(CCO1)(CCN(Cc2ccccc2)C(=O)c3ccco3)c4ccccc4)
- Standard InChI
- InChI=1S/C27H31NO3/c1-26(2)21-27(16-19-31-26,23-12-7-4-8-13-23)15-17-28(20-22-10-5-3-6-11-22)25(29)24-14-9-18-30-24/h3-14,18H,15-17,19-21H2,1-2H3
- Stored Murcko scaffold
- o1cccc1[CH]N(Cc2ccccc2)CCC3(c4ccccc4)CCOCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.046
- 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 · 17512037