Molecule card · MolClass #48785
17401454
17401454: 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
- 17401454Mitochondrial Fusion · compound_name
- MolClass ID
- 48785
- InChIKey
- KQLPPPSGJPIUOT-KGENOOAVSA-N
- Canonical SMILES
- CCC(C)(N=Cc1ccccc1)c3nnnn3(c2c(C)cccc2(C))
- Standard InChI
- InChI=1S/C20H23N5/c1-5-20(4,21-14-17-12-7-6-8-13-17)19-22-23-24-25(19)18-15(2)10-9-11-16(18)3/h6-14H,5H2,1-4H3/b21-14+
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)CN=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.
- 17401248#30210
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.012
- 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 · 17401454