Molecule card · MolClass #46565

858840

858840: 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: 858840Mitochondrial Fusion · compound_name
MolClass ID: 46565
InChIKey: GAVXFBPVQOBHDS-UHFFFAOYSA-N
Canonical SMILES: N#Cc2cnn(Cc1ccccc1)c2(N)
Standard InChI: InChI=1S/C11H10N4/c12-6-10-7-14-15(11(10)13)8-9-4-2-1-3-5-9/h1-5,7H,8,13H2
Stored Murcko scaffold: n1cccn1Cc2ccccc2

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.

2063348#16514
1676366#17238
2062781#17996
24829551#30719
14725120#31536
24830542#37924
4258361#42293
22408015#42421
24831228#43149
846673#43766
4250234#44411
17387374#45858
24839220#46273
843371#46285
17388412#46508
22409049#46596
17515331#47848
24831686#48208
RF 05472#80607
Cc1cccc(Cn2nc(cc2C(O)=O)C(C)(C)C)c1#154985

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 198.224 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.623; 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 · 858840