Molecule card · MolClass #45736

14747183

14747183: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14747183Mitochondrial Fusion · compound_name
MolClass ID: 45736
InChIKey: UGHVOYZEYVHGSG-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)N3CC(=O)C(c2ccccc2)=C3(N)
Standard InChI: InChI=1S/C17H16N2O2/c1-21-14-9-5-8-13(10-14)19-11-15(20)16(17(19)18)12-6-3-2-4-7-12/h2-10H,11,18H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2=CN(c3ccccc3)C[CH]2

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.

24807150#29515
22409870#42738
24829827#43565
3717927#47031

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.348; 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 · 14747183