Molecule card · MolClass #48460
862334
862334: 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
- 862334Mitochondrial Fusion · compound_name
- MolClass ID
- 48460
- InChIKey
- PSQNPYPBMKCFHW-UHFFFAOYSA-N
- Canonical SMILES
- CC4CN(c1ccc(C)c(C)c1)c5nc3c(C(=O)N(CC(=O)OCc2ccccc2)C(=O)N3(C))n5(C4)
- Standard InChI
- InChI=1S/C27H29N5O4/c1-17-13-30(21-11-10-18(2)19(3)12-21)26-28-24-23(31(26)14-17)25(34)32(27(35)29(24)4)15-22(33)36-16-20-8-6-5-7-9-20/h5-12,17H,13-16H2,1-4H3
- Stored Murcko scaffold
- [N]1[CH]N([CH]c2c1nc3N(c4ccccc4)CCCn32)C[CH]OCc5ccccc5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.996
- 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 · 862334