Molecule card · MolClass #51116

17407393

17407393: 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: 17407393Mitochondrial Fusion · compound_name
MolClass ID: 51116
InChIKey: XVHMTQJPMMFDPV-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(=O)Nc3nc(C)c(c2csc(Nc1ccc(cc1)Cl)n2)s3
Standard InChI: InChI=1S/C18H19ClN4OS2/c1-10(2)8-15(24)23-18-20-11(3)16(26-18)14-9-25-17(22-14)21-13-6-4-12(19)5-7-13/h4-7,9-10H,8H2,1-3H3,(H,21,22)(H,20,23,24)
Stored Murcko scaffold: n1csc(c1)-c2nc(sc2)Nc3ccccc3

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.

3144344#10220
2866410#10327
973077#10593
654122#10989
651724#11026
1642178#15819
47203388#32941

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.955 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.023; 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 · 17407393