Molecule card · MolClass #46909

4244151

4244151: 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: 4244151Mitochondrial Fusion · compound_name
MolClass ID: 46909
InChIKey: LDIHBZDKBCKEIW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n3nnc2C(=O)N(C=Nc23)Cc4ccccc4(C)
Standard InChI: InChI=1S/C19H17N5O2/c1-13-5-3-4-6-14(13)11-23-12-20-18-17(19(23)25)21-22-24(18)15-7-9-16(26-2)10-8-15/h3-10,12H,11H2,1-2H3
Stored Murcko scaffold: n1nn(-c2ccccc2)c3N=CN([CH]c13)Cc4ccccc4

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.

1987725#16930
4248890#29724
7971594#40653
4252261#43593
4245106#44105
4249448#44208
4245786#44720
4247879#44747
4245580#48379

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 72.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.932; 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 · 4244151