Molecule card · MolClass #39249
24841355
24841355: 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
- 24841355Mitochondrial Fusion · compound_name
- MolClass ID
- 39249
- InChIKey
- PLKUKHRFCVAQHQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(=NN(C1(=O))c3ncnc2ccccc23)c4ccccc4Cl
- Standard InChI
- InChI=1S/C18H11ClN4O2/c19-13-7-3-1-5-11(13)15-9-16(24)18(25)23(22-15)17-12-6-2-4-8-14(12)20-10-21-17/h1-8,10H,9H2
- Stored Murcko scaffold
- n1cnc(c2ccccc12)N3N=C(c4ccccc4)C[CH][CH]3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.759 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.265
- 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 · 24841355