Molecule card · MolClass #37384

14737679

14737679: 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: 14737679Mitochondrial Fusion · compound_name
MolClass ID: 37384
InChIKey: VNHUSQSYRXNIKP-JQIJEIRASA-N
Canonical SMILES: CCCCCOC(O)=C3C(C)=Nc1nnnn1C3(c2ccccc2Cl)
Standard InChI: InChI=1S/C17H20ClN5O2/c1-3-4-7-10-25-16(24)14-11(2)19-17-20-21-22-23(17)15(14)12-8-5-6-9-13(12)18/h5-6,8-9,15,24H,3-4,7,10H2,1-2H3/b16-14+
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
14738480#36928
4245025#37183
14726452#37316
4252166#37376

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.827 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.212; 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 · 14737679