Molecule card · MolClass #48767
846073
846073: 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
- 846073Mitochondrial Fusion · compound_name
- MolClass ID
- 48767
- InChIKey
- PKBQJMQIGGMRNY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)n4nnnc4(C(c1cccs1)N3CCCc2ccccc23)
- Standard InChI
- InChI=1S/C19H23N5S/c1-19(2,3)24-18(20-21-22-24)17(16-11-7-13-25-16)23-12-6-9-14-8-4-5-10-15(14)23/h4-5,7-8,10-11,13,17H,6,9,12H2,1-3H3
- Stored Murcko scaffold
- n1n[nH]c(n1)C(c2sccc2)N3c4ccccc4CCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.4
- 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 · 846073