Structure of molecule 40368

Molecule card · MolClass #40368

14745985

14745985: 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
14745985Mitochondrial Fusion · compound_name
MolClass ID
40368
InChIKey
VHUUNWIOAISUSH-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C2=CSC3=C(CCN23)C(=O)c4cccc(c4)S(=O)(=O)N(C)C
Standard InChI
InChI=1S/C22H22N2O4S2/c1-23(2)30(26,27)18-6-4-5-16(13-18)21(25)19-11-12-24-20(14-29-22(19)24)15-7-9-17(28-3)10-8-15/h4-10,13-14H,11-12H2,1-3H3
Stored Murcko scaffold
S1C=C(c2ccccc2)N3C1=C([CH]c4ccccc4)CC3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
100.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
442.554 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.029
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 · 14745985