Molecule card · MolClass #44537

24792574

24792574: 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: 24792574Mitochondrial Fusion · compound_name
MolClass ID: 44537
InChIKey: LAOUEXPPJQRSNZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNc1nc(nc(n1)Oc2ccc(O)nn2)NC(C)(C)C
Standard InChI: InChI=1S/C15H23N7O2/c1-9(2)8-16-12-17-13(20-15(3,4)5)19-14(18-12)24-11-7-6-10(23)21-22-11/h6-7,9H,8H2,1-5H3,(H,21,23)(H2,16,17,18,19,20)
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
859747#44668
4258813#45597
14722194#47385
7968778#47568

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.202; 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 · 24792574