Molecule card · MolClass #39293

24820527

24820527: 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: 24820527Mitochondrial Fusion · compound_name
MolClass ID: 39293
InChIKey: JJLVMQJAGZJIHE-UHFFFAOYSA-N
Canonical SMILES: CC(C)n2nnnc2(c1ccc(cc1)Cl)
Standard InChI: InChI=1S/C10H11ClN4/c1-7(2)15-10(12-13-14-15)8-3-5-9(11)6-4-8/h3-7H,1-2H3
Stored Murcko scaffold: n1n[nH]c(n1)-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.

114607-46-4#4933
114607-46-4#8102
2061073#15451
4261161#25841
24820742#28271
4255359#38397
17409684#38505
17409547#38552
17409545#39189
24820639#44214
RJC 02395#62448

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 222.674 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.668; 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 · 24820527