Molecule card · MolClass #42013
14727604
14727604: 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
- 14727604Mitochondrial Fusion · compound_name
- MolClass ID
- 42013
- InChIKey
- JYWFALRJJHXBON-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CC3=NN=C4N(N=C(C(=O)c2ccccc2)N4(C3(=O)))c5ccccc5
- Standard InChI
- InChI=1S/C25H19N5O2/c1-17-12-14-18(15-13-17)16-21-24(32)29-23(22(31)19-8-4-2-5-9-19)28-30(25(29)27-26-21)20-10-6-3-7-11-20/h2-15H,16H2,1H3
- Stored Murcko scaffold
- N=1N=C2N(N=C([CH]c3ccccc3)N2[CH]C1Cc4ccccc4)c5ccccc5
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 77.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.9
- 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 · 14727604