Molecule card · MolClass #44046
24799578
24799578: 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
- 24799578Mitochondrial Fusion · compound_name
- MolClass ID
- 44046
- InChIKey
- BMVGUQCREHHWKN-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc(c3nc(CN(C)Cc2cccc1cnccc12)c(C)o3)s4
- Standard InChI
- InChI=1S/C21H21N3OS/c1-14-7-8-20(26-14)21-23-19(15(2)25-21)13-24(3)12-17-6-4-5-16-11-22-10-9-18(16)17/h4-11H,12-13H2,1-3H3
- Stored Murcko scaffold
- n1ccc2c(c1)cccc2CNCc3nc(oc3)-c4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.753
- 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 · 24799578