Molecule card · MolClass #41428
14739390
14739390: 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
- 14739390Mitochondrial Fusion · compound_name
- MolClass ID
- 41428
- InChIKey
- GNEJUACCNLTVQV-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(C)(C)Nc2ccc(cc12)OC(=O)C(Cc3ccccc3)N4C(=O)C5CCCCC5(C4(=O))
- Standard InChI
- InChI=1S/C29H32N2O4/c1-18-17-29(2,3)30-24-14-13-20(16-23(18)24)35-28(34)25(15-19-9-5-4-6-10-19)31-26(32)21-11-7-8-12-22(21)27(31)33/h4-6,9-10,13-14,16-17,21-22,25,30H,7-8,11-12,15H2,1-3H3
- Stored Murcko scaffold
- O([CH]C(N1[CH]C2CCCCC2[CH]1)Cc3ccccc3)c4ccc5NCC=Cc5c4
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
- 5
- 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
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.576 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.76
- 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 · 14739390