Molecule card · MolClass #36928

14738480

14738480: 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: 14738480Mitochondrial Fusion · compound_name
MolClass ID: 36928
InChIKey: JNJLIVHWDXIUFQ-FYWRMAATSA-N
Canonical SMILES: CCCCOC(O)=C3C(C)=Nc1nnnn1C3(c2ccccc2Cl)
Standard InChI: InChI=1S/C16H18ClN5O2/c1-3-4-9-24-15(23)13-10(2)18-16-19-20-21-22(16)14(13)11-7-5-6-8-12(11)17/h5-8,14,23H,3-4,9H2,1-2H3/b15-13+
Stored Murcko scaffold: n1nc2N=C[CH]C(c3ccccc3)n2n1

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.

4243680#31075
14738545#36676
7976158#36910
4245025#37183
14726452#37316
4252166#37376
14737679#37384

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.8 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.643; 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 · 14738480