Molecule card · MolClass #44894
24828032
24828032: 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
- 24828032Mitochondrial Fusion · compound_name
- MolClass ID
- 44894
- InChIKey
- PNRQMNQEHNTLFI-UHFFFAOYSA-N
- Canonical SMILES
- CC(c2nnc(n2(Cc1ccccc1))SCC(=O)Nc3cccnc3Cl)N(C)C
- Standard InChI
- InChI=1S/C20H23ClN6OS/c1-14(26(2)3)19-24-25-20(27(19)12-15-8-5-4-6-9-15)29-13-17(28)23-16-10-7-11-22-18(16)21/h4-11,14H,12-13H2,1-3H3,(H,23,28)
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2cnccc2)n(c1)Cc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.956 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.034
- 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 · 24828032