Molecule card · MolClass #40131

24804534

24804534: 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: 24804534Mitochondrial Fusion · compound_name
MolClass ID: 40131
InChIKey: BZILHKWBVUWUJV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3C(=O)C4NN=C(C(=O)OCc2ccccc2)C4(C3(=O))
Standard InChI: InChI=1S/C20H17N3O5/c1-27-14-9-7-13(8-10-14)23-18(24)15-16(19(23)25)21-22-17(15)20(26)28-11-12-5-3-2-4-6-12/h2-10,15-16,21H,11H2,1H3
Stored Murcko scaffold: N=1NC2[CH]N([CH]C2C1[CH]OCc3ccccc3)c4ccccc4

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.

17513243#38715
17511718#39396

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 97.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.979; 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 · 24804534