Molecule card · MolClass #48076
14722643
14722643: 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
- 14722643Mitochondrial Fusion · compound_name
- MolClass ID
- 48076
- InChIKey
- KZLQPKLIQJAUOZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2cc(c(O)nc2(c1))C5C(C#N)=C(N)Oc4c5(ccc3cccnc34)
- Standard InChI
- InChI=1S/C23H16N4O2/c1-12-4-5-14-10-16(23(28)27-18(14)9-12)19-15-7-6-13-3-2-8-26-20(13)21(15)29-22(25)17(19)11-24/h2-10,19H,25H2,1H3,(H,27,28)
- Stored Murcko scaffold
- n1cccc2ccc3c(OC=CC3c4cnc5ccccc5c4)c12
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.
- 14720807#46457
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.865
- 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 · 14722643