Molecule card · MolClass #42963

17414282

17414282: 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: 17414282Mitochondrial Fusion · compound_name
MolClass ID: 42963
InChIKey: OUBIXGHIIWWTCH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N4C(=O)C5C3CC(=O)C(c2ccccc23)C5(C4(=O))
Standard InChI: InChI=1S/C21H17NO3/c1-11-6-8-12(9-7-11)22-20(24)18-15-10-16(23)17(19(18)21(22)25)14-5-3-2-4-13(14)15/h2-9,15,17-19H,10H2,1H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3C4[CH]CC(c5ccccc54)C3[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.

24808095#41674
24807676#41753
17504116#43701
17412786#46634

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.546; 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 · 17414282