Molecule card · MolClass #40516

17507047

17507047: 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: 17507047Mitochondrial Fusion · compound_name
MolClass ID: 40516
InChIKey: YRAITSLXYUIERB-VHOZIDCHSA-N
Canonical SMILES: CN2CCSC2(=CC=C1C(=O)N(C)C(=S)S1)
Standard InChI: InChI=1S/C10H12N2OS3/c1-11-5-6-15-8(11)4-3-7-9(13)12(2)10(14)16-7/h3-4H,5-6H2,1-2H3/b7-3-,8-4-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=CC=C2SCCN2

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.

17401191#42087
24809625#42339

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.314; 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 · 17507047