Molecule card · MolClass #42207
14737320
14737320: 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
- 14737320Mitochondrial Fusion · compound_name
- MolClass ID
- 42207
- InChIKey
- LZLBQWNYNRVULB-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(ccc2(OCc1ccccc1))C4CC(=O)N5CN(Cc3ccccc3)CSC5(=C4(C#N))
- Standard InChI
- InChI=1S/C29H27N3O3S/c1-34-27-14-23(12-13-26(27)35-18-22-10-6-3-7-11-22)24-15-28(33)32-19-31(17-21-8-4-2-5-9-21)20-36-29(32)25(24)16-30/h2-14,24H,15,17-20H2,1H3
- Stored Murcko scaffold
- O(c1ccc(cc1)C2C=C3SCN(Cc4ccccc4)CN3[CH]C2)Cc5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 497.61 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.997
- 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 · 14737320