Molecule card · MolClass #50535

17510013

17510013: 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: 17510013Mitochondrial Fusion · compound_name
MolClass ID: 50535
InChIKey: MYKKQUWOSVUDEY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NCc4nc2ccccc2n4(CCOc3ccc(C)cc3)
Standard InChI: InChI=1S/C24H25N3O2/c1-18-7-11-21(12-8-18)29-16-15-27-23-6-4-3-5-22(23)26-24(27)17-25-19-9-13-20(28-2)14-10-19/h3-14,25H,15-17H2,1-2H3
Stored Murcko scaffold: n1c2ccccc2n(c1CNc3ccccc3)CCOc4ccccc4

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.

17512675#50407
17432197#50826

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.066; 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 · 17510013