Molecule card · MolClass #37531

4246469

4246469: 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: 4246469Mitochondrial Fusion · compound_name
MolClass ID: 37531
InChIKey: IANXQZFGCPHWLQ-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)N2C(N)=NC(N)=NC2(C)(C)
Standard InChI: InChI=1S/C12H17N5O/c1-12(2)16-10(13)15-11(14)17(12)8-5-4-6-9(7-8)18-3/h4-7H,1-3H3,(H4,13,14,15,16)
Stored Murcko scaffold: N=1C=NCN(C1)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.

14744285#29907
4247706#36983
4250435#37477
14745079#37643
4249834#38292
AZM13#92091
AZM95#92126

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.427; 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 · 4246469