Molecule card · MolClass #45363

24799865

24799865: 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: 24799865Mitochondrial Fusion · compound_name
MolClass ID: 45363
InChIKey: XNYBUWSZMYLZAV-UHFFFAOYSA-N
Canonical SMILES: CN(CCc1cnn(C)c1)Cc3nc(Cc2ccccc2)no3
Standard InChI: InChI=1S/C17H21N5O/c1-21(9-8-15-11-18-22(2)12-15)13-17-19-16(20-23-17)10-14-6-4-3-5-7-14/h3-7,11-12H,8-10,13H2,1-2H3
Stored Murcko scaffold: n1oc(nc1Cc2ccccc2)CNCCc3cn[nH]c3

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.

24782120#32048
24782120#41318

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.125; 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 · 24799865