Molecule card · MolClass #45437

24821526

24821526: 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: 24821526Mitochondrial Fusion · compound_name
MolClass ID: 45437
InChIKey: YTDXXHUOKUOWEB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(=Cc1ccc(cc1)n2cncn2)C(=O)OCC
Standard InChI: InChI=1S/C16H17N3O4/c1-3-22-15(20)14(16(21)23-4-2)9-12-5-7-13(8-6-12)19-11-17-10-18-19/h5-11H,3-4H2,1-2H3
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2

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.

651209#11036
1452532#15227
1911158#15290
2075243#15302
24805609#31532
17402142#31593
7975773#32803
24821581#34614
24817799#36329
14730332#36952
17402411#37205
22415511#37303
17402115#37967
24819295#42192
24807205#42579
858647#43293
14729039#44001
CSc1nn(c(N)n1)c1ccccc1#154551

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.794; 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 · 24821526