Molecule card · MolClass #42478

7977973

7977973: 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: 7977973Mitochondrial Fusion · compound_name
MolClass ID: 42478
InChIKey: WWVJXVPBFSAHRR-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N3C(=O)C4C2C=CC(C2)C4(C)(C3(=O))
Standard InChI: InChI=1S/C17H17NO3/c1-17-11-8-7-10(9-11)14(17)15(19)18(16(17)20)12-5-3-4-6-13(12)21-2/h3-8,10-11,14H,9H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3C4C=CC(C4)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.

4248848#38210
Fc1ccc(cc1F)N1C(=O)C2C3CC(C=C3)C2C1=O#154473

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.821; 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 · 7977973