Molecule card · MolClass #44391

14738808

14738808: 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: 14738808Mitochondrial Fusion · compound_name
MolClass ID: 44391
InChIKey: WMVVWYCMGLIOCC-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(C)cc2(NC(=O)Nn1cnnc1)
Standard InChI: InChI=1S/C11H13N5O2/c1-8-3-4-10(18-2)9(5-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
Stored Murcko scaffold: n1ncn(c1)N[CH]Nc2ccccc2

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.

49823985#29236
24840523#42033
17433669#42035
24793038#42069
24780971#42086
17517122#42143
24825947#42147
4256496#42158
24832626#45873

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.254 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.846; 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 · 14738808