Structure of molecule 40427

Molecule card · MolClass #40427

17505100

17505100: 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
17505100Mitochondrial Fusion · compound_name
MolClass ID
40427
InChIKey
HDQPZALVHJSNFY-MSUUIHNZSA-N
Canonical SMILES
CC(C)C(=O)N=C3N(Cc1ccccc1)C2CS(=O)(=O)CC2S3
Standard InChI
InChI=1S/C16H20N2O3S2/c1-11(2)15(19)17-16-18(8-12-6-4-3-5-7-12)13-9-23(20,21)10-14(13)22-16/h3-7,11,13-14H,8-10H2,1-2H3/b17-16-
Stored Murcko scaffold
S1[CH]N(Cc2ccccc2)C3CSCC13

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
100.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
352.474 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.921
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 · 17505100