Molecule card · MolClass #45650

24815325

24815325: 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: 24815325Mitochondrial Fusion · compound_name
MolClass ID: 45650
InChIKey: PGIZXWRGHKOGOA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)NC2=CC(=O)N(C)C(=O)N2(C)
Standard InChI: InChI=1S/C14H15N3O4/c1-16-11(8-12(18)17(2)14(16)20)15-13(19)9-4-6-10(21-3)7-5-9/h4-8H,1-3H3,(H,15,19)
Stored Murcko scaffold: n1cnc(cc1)N[CH]c2ccccc2

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.

7969487#40307
7971773#42536
7970358#42639
7971413#45734
7970981#47558

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.287 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.787; 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 · 24815325