Molecule card · MolClass #51219

17401309

17401309: 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: 17401309Mitochondrial Fusion · compound_name
MolClass ID: 51219
InChIKey: HKJMSUBZFRZPAG-UHFFFAOYSA-N
Canonical SMILES: COc2ccccc2(NC(NNC(=O)c1c(c(C)nn1(C))Cl)=S)
Standard InChI: InChI=1S/C14H16ClN5O2S/c1-8-11(15)12(20(2)19-8)13(21)17-18-14(23)16-9-6-4-5-7-10(9)22-3/h4-7H,1-3H3,(H,17,21)(H2,16,18,23)
Stored Murcko scaffold: n1ccc([CH]NN[CH]Nc2ccccc2)[nH]1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.829 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.653; 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 · 17401309