Molecule card · MolClass #40352

17408596

17408596: 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: 17408596Mitochondrial Fusion · compound_name
MolClass ID: 40352
InChIKey: HYYJSXYLAMXTRX-UHFFFAOYSA-N
Canonical SMILES: CC=1C=CN3C(C=1)=NC(=O)CC3(C)(C(=O)N(CC(=O)NC(C)(C)C)Cc2cccs2)
Standard InChI: InChI=1S/C22H28N4O3S/c1-15-8-9-26-17(11-15)23-18(27)12-22(26,5)20(29)25(13-16-7-6-10-30-16)14-19(28)24-21(2,3)4/h6-11H,12-14H2,1-5H3,(H,24,28)
Stored Murcko scaffold: N=1[CH]CC([CH][N]Cc2sccc2)N3C=CC=CC13

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.933; 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 · 17408596