Molecule card · MolClass #41729

865329

865329: 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: 865329Mitochondrial Fusion · compound_name
MolClass ID: 41729
InChIKey: LAFVQHDPCXQYIG-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(NC(=O)CC2C(=O)NC1=C2(C(=O)N(C)C(=O)N1(C)))
Standard InChI: InChI=1S/C17H18N4O5/c1-20-14-13(16(24)21(2)17(20)25)9(15(23)19-14)8-12(22)18-10-6-4-5-7-11(10)26-3/h4-7,9H,8H2,1-3H3,(H,18,22)(H,19,23)
Stored Murcko scaffold: n1cnc2N[CH]C(c2c1)C[CH]Nc3ccccc3

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.

865106#39759
24783380#40706

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.781; 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 · 865329