Molecule card · MolClass #48667

4247230

4247230: 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: 4247230Mitochondrial Fusion · compound_name
MolClass ID: 48667
InChIKey: WFTJGBFDQOVFOJ-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(NC1=CC(=O)N(C(=O)N1)C2CCCCC2)c(c3)OC
Standard InChI: InChI=1S/C18H23N3O4/c1-24-13-8-9-14(15(10-13)25-2)19-16-11-17(22)21(18(23)20-16)12-6-4-3-5-7-12/h8-12,19H,3-7H2,1-2H3,(H,20,23)
Stored Murcko scaffold: c1ccc(cc1)NC2=C[CH]N([CH]N2)C3CCCCC3

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.

4241251#45523
4246320#45525
4243052#45534

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: 79.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.629; 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 · 4247230