Molecule card · MolClass #36102

866029

866029: 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: 866029Mitochondrial Fusion · compound_name
MolClass ID: 36102
InChIKey: TWUFWCQFIWNORU-UHFFFAOYSA-N
Canonical SMILES: CC1CC(O)=C4C(C1)=Nc2ncnn2C4(c3ccccc3)
Standard InChI: InChI=1S/C16H16N4O/c1-10-7-12-14(13(21)8-10)15(11-5-3-2-4-6-11)20-16(19-12)17-9-18-20/h2-6,9-10,15,21H,7-8H2,1H3
Stored Murcko scaffold: n1cnn2c1N=C3C(=CCCC3)C2c4ccccc4

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.

14738546#35263
4242997#35744
865537#35979
4241394#36745
7965730#37014

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.987; 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 · 866029