Molecule card · MolClass #48861
4246611
4246611: 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
- 4246611Mitochondrial Fusion · compound_name
- MolClass ID
- 48861
- InChIKey
- YRYZMQIQIBCUFH-UHFFFAOYSA-N
- Canonical SMILES
- CC=3Nc1nnnn1C(c2ccncc2)C=3C(=O)Nc4ccccc4
- Standard InChI
- InChI=1S/C17H15N7O/c1-11-14(16(25)20-13-5-3-2-4-6-13)15(12-7-9-18-10-8-12)24-17(19-11)21-22-23-24/h2-10,15H,1H3,(H,20,25)(H,19,21,23)
- Stored Murcko scaffold
- n1nc2NC=C([CH]Nc3ccccc3)C(c4ccncc4)n2n1
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.
- 4243234#48463
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.11
- 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 · 4246611