Molecule card · MolClass #45597

4258813

4258813: 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: 4258813Mitochondrial Fusion · compound_name
MolClass ID: 45597
InChIKey: PTZBUPIZAZXYAA-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)Nc1nc(nc(n1)SC)Oc2ccc(O)nn2
Standard InChI: InChI=1S/C12H16N6O2S/c1-12(2,3)16-9-13-10(15-11(14-9)21-4)20-8-6-5-7(19)17-18-8/h5-6H,1-4H3,(H,17,19)(H,13,14,15,16)
Stored Murcko scaffold: n1nc(Oc2ncncn2)ccc1

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.

1725386#17171
14722199#33842
858640#39936
4255405#41102
7972204#41197
24792574#44537
859747#44668
14722194#47385
7968778#47568

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.581; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4258813