Molecule card · MolClass #39602
7965177
7965177: 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
- 7965177Mitochondrial Fusion · compound_name
- MolClass ID
- 39602
- InChIKey
- KWOIAHOMVVAFQW-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccccc1N3CN2C(=O)CC(C(C#N)=C2SC3)c5c(ccc4ccccc45)OC
- Standard InChI
- InChI=1S/C27H25N3O3S/c1-3-33-23-11-7-6-10-22(23)29-16-30-25(31)14-20(21(15-28)27(30)34-17-29)26-19-9-5-4-8-18(19)12-13-24(26)32-2/h4-13,20H,3,14,16-17H2,1-2H3
- Stored Murcko scaffold
- S1C2=CC(c3cccc4ccccc43)C[CH]N2CN(c5ccccc5)C1
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
- 91.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.573 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.822
- 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 · 7965177