Molecule card · MolClass #44759
17401397
17401397: 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
- 17401397Mitochondrial Fusion · compound_name
- MolClass ID
- 44759
- InChIKey
- QEYZTSBBFRRISY-OJYCWLPVSA-N
- Canonical SMILES
- CCc1ccc(cc1)N=CC47(c2ccccc2C(c3ccccc34)C6C(=O)N(c5ccc(cc5)OC)C(=O)C67)
- Standard InChI
- InChI=1S/C34H28N2O3/c1-3-21-12-14-22(15-13-21)35-20-34-27-10-6-4-8-25(27)29(26-9-5-7-11-28(26)34)30-31(34)33(38)36(32(30)37)23-16-18-24(39-2)19-17-23/h4-20,29-31H,3H2,1-2H3/b35-20-
- Stored Murcko scaffold
- N(=CC12c3ccccc3C(c4ccccc41)C5[CH]N([CH]C52)c6ccccc6)c7ccccc7
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 512.599 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.873
- 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 · 17401397