Molecule card · MolClass #42907

4242211

4242211: 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: 4242211Mitochondrial Fusion · compound_name
MolClass ID: 42907
InChIKey: GTVHFTZVJZHCSG-UHFFFAOYSA-N
Canonical SMILES: CCC2c3ccc(C)n3(CCN2(C(=O)Nc1ccccc1(C(=O)OC)))
Standard InChI: InChI=1S/C19H23N3O3/c1-4-16-17-10-9-13(2)21(17)11-12-22(16)19(24)20-15-8-6-5-7-14(15)18(23)25-3/h5-10,16H,4,11-12H2,1-3H3,(H,20,24)
Stored Murcko scaffold: c1ccc(cc1)N[CH]N2Cc3cccn3CC2

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.

4247806#31195
4252058#39432
4246553#39730

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.933; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4242211