Molecule card · MolClass #37235

24828469

24828469: 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: 24828469Mitochondrial Fusion · compound_name
MolClass ID: 37235
InChIKey: PXRWSPIIXAXJKZ-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c3nn4cnnc4(c2ccccc23)
Standard InChI: InChI=1S/C15H10N4/c1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)15-17-16-10-19(15)18-14/h1-10H
Stored Murcko scaffold: n1nc2c3ccccc3c(nn2c1)-c4ccccc4

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.

2067522#15164
3716060#31375
14741890#37753
24783431#38252
24793781#38549

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.267 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.625; 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 · 24828469