Molecule card · MolClass #49434

24804230

24804230: 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: 24804230Mitochondrial Fusion · compound_name
MolClass ID: 49434
InChIKey: XJVLSQHVEYZRLP-UHFFFAOYSA-N
Canonical SMILES: COC(=O)COc1ccc(C)cc1n2nc3ccccc3(n2)
Standard InChI: InChI=1S/C16H15N3O3/c1-11-7-8-15(22-10-16(20)21-2)14(9-11)19-17-12-5-3-4-6-13(12)18-19/h3-9H,10H2,1-2H3
Stored Murcko scaffold: n1c2ccccc2nn1-c3ccccc3

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.

25973-55-1#2710
215245-16-2#4880
194590-84-6#5012
1920953#13514
1925649#17340
1280147#17730
24834940#30439
49645112#31447
4262953#31471
49642934#33554
24803606#49439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.251; 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 · 24804230