Molecule card · MolClass #38677

14729950

14729950: 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: 14729950Mitochondrial Fusion · compound_name
MolClass ID: 38677
InChIKey: CIIPHXYPDUBFKM-UHFFFAOYSA-N
Canonical SMILES: Cc3nnc(c1cnn(C)c1(N))n3(Cc2ccc(cc2)Cl)
Standard InChI: InChI=1S/C14H15ClN6/c1-9-18-19-14(12-7-17-20(2)13(12)16)21(9)8-10-3-5-11(15)6-4-10/h3-7H,8,16H2,1-2H3
Stored Murcko scaffold: n1nc(-c2cn[nH]c2)n(c1)Cc3ccccc3

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.

14734181#38694
24817526#39516
24818150#39522
24818637#41564

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.763 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.042; 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 · 14729950