Molecule card · MolClass #39370
16952714
16952714: 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
- 16952714Mitochondrial Fusion · compound_name
- MolClass ID
- 39370
- InChIKey
- QHAIEBOURHDECY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1ccccc1n2c(C)cc(c2(C))C5N=C(N)Nc4nc3ccccc3n45
- Standard InChI
- InChI=1S/C24H24N6O2/c1-4-32-22(31)16-9-5-7-11-19(16)29-14(2)13-17(15(29)3)21-27-23(25)28-24-26-18-10-6-8-12-20(18)30(21)24/h5-13,21H,4H2,1-3H3,(H3,25,26,27,28)
- Stored Murcko scaffold
- N1=CNc2nc3ccccc3n2C1c4ccn(c4)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.296
- 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 · 16952714