Molecule card · MolClass #42132

24817617

24817617: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24817617Mitochondrial Fusion · compound_name
MolClass ID: 42132
InChIKey: CTRXOKALOFTXKD-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)C(C#N)c2ccc(nn2)Cl
Standard InChI: InChI=1S/C13H10ClN3/c1-9-3-2-4-10(7-9)11(8-15)12-5-6-13(14)17-16-12/h2-7,11H,1H3
Stored Murcko scaffold: n1nc(ccc1)Cc2ccccc2

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.

24820229#28224
24818409#30747
24821097#33456
24819948#41919
24818418#42130
24819226#44177
14733063#46244
24818412#46375

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: 49.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.382; 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 · 24817617