Molecule card · MolClass #41187

3711286

3711286: 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: 3711286Mitochondrial Fusion · compound_name
MolClass ID: 41187
InChIKey: ZVWPLEKSOVGPEQ-RQZCQDPDSA-N
Canonical SMILES: CN(C)C=Nc2cnc(C(=O)c1ccc(cc1)Cl)n2(C)
Standard InChI: InChI=1S/C14H15ClN4O/c1-18(2)9-17-12-8-16-14(19(12)3)13(20)10-4-6-11(15)7-5-10/h4-9H,1-3H3/b17-9+
Stored Murcko scaffold: n1cc[nH]c1[CH]c2ccccc2

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.

49678184#30558
49672381#33625
7975751#33809
24782204#39969

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.749 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.562; 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 · 3711286