Molecule card · MolClass #48379

4245580

4245580: 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: 4245580Mitochondrial Fusion · compound_name
MolClass ID: 48379
InChIKey: QBIZGBDBVKRYSD-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n3nnc2C(=O)N(C=Nc23)Cc4cc(C)ccc4(C)
Standard InChI: InChI=1S/C20H19N5O2/c1-13-4-5-14(2)15(10-13)11-24-12-21-19-18(20(24)26)22-23-25(19)16-6-8-17(27-3)9-7-16/h4-10,12H,11H2,1-3H3
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
4244151#46909

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: 361.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.369; 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 · 4245580