Molecule card · MolClass #36514

24708122

24708122: 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: 24708122Mitochondrial Fusion · compound_name
MolClass ID: 36514
InChIKey: LNURRQUNLFCRHG-UHFFFAOYSA-N
Canonical SMILES: COc3ncccc3(c1nnn(n1)c2ccc(C)cc2)
Standard InChI: InChI=1S/C14H13N5O/c1-10-5-7-11(8-6-10)19-17-13(16-18-19)12-4-3-9-15-14(12)20-2/h3-9H,1-2H3
Stored Murcko scaffold: n1nn(nc1-c2cnccc2)-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.

47193375#27323
24708129#36224
24707947#36273
24707840#36451
24708146#36488
24708076#36559
24708213#40884
24707915#42136

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.672; 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 · 24708122