Molecule card · MolClass #46494
859950
859950: 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
- 859950Mitochondrial Fusion · compound_name
- MolClass ID
- 46494
- InChIKey
- NXJQJFBYTADAHI-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)CN1CCN(CC1)c4c(CCC#N)c(C)c(C#N)c3nc2ccccc2n34
- Standard InChI
- InChI=1S/C24H26N6/c1-17(2)16-28-11-13-29(14-12-28)24-19(7-6-10-25)18(3)20(15-26)23-27-21-8-4-5-9-22(21)30(23)24/h4-5,8-9H,1,6-7,11-14,16H2,2-3H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1cccc3N4CCNCC4
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
- 5
- 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
- 71.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.321
- 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 · 859950