Molecule card · MolClass #36029

17513523

17513523: 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: 17513523Mitochondrial Fusion · compound_name
MolClass ID: 36029
InChIKey: BHAQEKYGTIQOGF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=CN=C1C=C(C)C=CN1C2(=O)
Standard InChI: InChI=1S/C12H12N2O3/c1-3-17-12(16)9-7-13-10-6-8(2)4-5-14(10)11(9)15/h4-7H,3H2,1-2H3
Stored Murcko scaffold: N=1C=C[CH]N2C=CC=CC12

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.

1190958#12922
22413835#26107
14740017#26183
26727929#26590
26666674#31706
14724171#35889
24785656#36320

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 232.236 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.254; 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 · 17513523