Molecule card · MolClass #46102

864060

864060: 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: 864060Mitochondrial Fusion · compound_name
MolClass ID: 46102
InChIKey: XLYJHPYDNLYTRN-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2c(c1)C(NC(C)=O)C(=O)N2(C)
Standard InChI: InChI=1S/C12H14N2O3/c1-7(15)13-11-9-6-8(17-3)4-5-10(9)14(2)12(11)16/h4-6,11H,1-3H3,(H,13,15)
Stored Murcko scaffold: [N]1[CH]Cc2ccccc12

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.

4252345#27730
847602#30013
49645695#31507
7968630#33528
24807182#38319
14742986#42042
863893#42124
864131#45862
864005#46024
14739473#48322
4265523#48350

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.252 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.487; 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 · 864060