Molecule card · MolClass #42656
3714534
3714534: 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
- 3714534Mitochondrial Fusion · compound_name
- MolClass ID
- 42656
- InChIKey
- QAZTVYNIXHBYSK-UHFFFAOYSA-N
- Canonical SMILES
- c3ccc4C(NCC1CCCO1)=NC(=NCC2CCCO2)c4(c3)
- Standard InChI
- InChI=1S/C18H23N3O2/c1-2-8-16-15(7-1)17(19-11-13-5-3-9-22-13)21-18(16)20-12-14-6-4-10-23-14/h1-2,7-8,13-14H,3-6,9-12H2,(H,19,20,21)
- Stored Murcko scaffold
- N=1C(=NCC2OCCC2)c3ccccc3C1NCC4OCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.26
- 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 · 3714534