Molecule card · MolClass #45728

14731681

14731681: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14731681Mitochondrial Fusion · compound_name
MolClass ID: 45728
InChIKey: YVNZAXIDUWUZAA-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)N3C(=O)CC(Cc2ccc(cc2)Cl)C3(=O)
Standard InChI: InChI=1S/C15H13ClN2O3/c1-9-6-13(17-21-9)18-14(19)8-11(15(18)20)7-10-2-4-12(16)5-3-10/h2-6,11H,7-8H2,1H3
Stored Murcko scaffold: n1occc1N2[CH]CC([CH]2)Cc3ccccc3

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.

858556#41330
14726525#42565
7973241#44343

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.729 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.381; 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 · 14731681