Molecule card · MolClass #48123
4244218
4244218: 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
- 4244218Mitochondrial Fusion · compound_name
- MolClass ID
- 48123
- InChIKey
- MIIGSQXKJRXBEY-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1(OC))C3C(=C(C)Nc2nnnn23)C(=O)Nc4cccnc4
- Standard InChI
- InChI=1S/C19H19N7O3/c1-11-15(18(27)22-12-6-5-9-20-10-12)16(26-19(21-11)23-24-25-26)13-7-4-8-14(28-2)17(13)29-3/h4-10,16H,1-3H3,(H,22,27)(H,21,23,25)
- Stored Murcko scaffold
- n1nc2NC=C([CH]Nc3cnccc3)C(c4ccccc4)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.
No other molecules currently have this stored scaffold.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.672
- 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 · 4244218