Molecule card · MolClass #44731
17406913
17406913: 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
- 17406913Mitochondrial Fusion · compound_name
- MolClass ID
- 44731
- InChIKey
- QIFVJCRDKWZATI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cnn(c1(N))c2cc(ncn2)Oc3ccccc3
- Standard InChI
- InChI=1S/C16H15N5O3/c1-2-23-16(22)12-9-20-21(15(12)17)13-8-14(19-10-18-13)24-11-6-4-3-5-7-11/h3-10H,2,17H2,1H3
- Stored Murcko scaffold
- n1cnc(cc1Oc2ccccc2)-n3nccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.188
- 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 · 17406913