Molecule card · MolClass #48102
24816551
24816551: 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
- 24816551Mitochondrial Fusion · compound_name
- MolClass ID
- 48102
- InChIKey
- AHUHVSXXCQBOPZ-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(CNC(=O)CSc2nnc1ccc(nn12)c3cccnc3)
- Standard InChI
- InChI=1S/C20H18N6O2S/c1-28-17-7-3-2-5-15(17)12-22-19(27)13-29-20-24-23-18-9-8-16(25-26(18)20)14-6-4-10-21-11-14/h2-11H,12-13H2,1H3,(H,22,27)
- Stored Murcko scaffold
- n1nc2ccc(nn2c1SC[CH]NCc3ccccc3)-c4cnccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.006
- 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 · 24816551