Molecule card · MolClass #48453
17513181
17513181: 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
- 17513181Mitochondrial Fusion · compound_name
- MolClass ID
- 48453
- InChIKey
- ALCIPBOWGZEBPT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(OC)c1(OC))C5C(C#N)=C(N)Oc3c5(c(nn3(c2ccccc2))c4ccccc4)
- Standard InChI
- InChI=1S/C28H24N4O4/c1-33-21-15-14-19(25(34-2)26(21)35-3)22-20(16-29)27(30)36-28-23(22)24(17-10-6-4-7-11-17)31-32(28)18-12-8-5-9-13-18/h4-15,22H,30H2,1-3H3
- Stored Murcko scaffold
- n1c(-c2ccccc2)c3c(OC=CC3c4ccccc4)n1-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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.064
- 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 · 17513181