Molecule card · MolClass #36616
24818941
24818941: 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
- 24818941Mitochondrial Fusion · compound_name
- MolClass ID
- 36616
- InChIKey
- VCHSKESRCRYHLP-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(NC(C#N)=C(C#N)N=1)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C14H11ClN4/c1-9-6-12(10-2-4-11(15)5-3-10)19-14(8-17)13(7-16)18-9/h2-5,12,19H,6H2,1H3
- Stored Murcko scaffold
- N=1C=CNC(c2ccccc2)CC1
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.
- 24821748#29495
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.717 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.972
- 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 · 24818941