Structure of molecule 46853

Molecule card · MolClass #46853

24781924

24781924: 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
24781924Mitochondrial Fusion · compound_name
MolClass ID
46853
InChIKey
QUQJABVXEJVCDY-UHFFFAOYSA-N
Canonical SMILES
COc1ccccc1N2C(=O)C4=C(NC2=S)N(c3ccccc3)C(=S)S4
Standard InChI
InChI=1S/C18H13N3O2S3/c1-23-13-10-6-5-9-12(13)21-16(22)14-15(19-17(21)24)20(18(25)26-14)11-7-3-2-4-8-11/h2-10H,1H3,(H,19,24)
Stored Murcko scaffold
S1[CH]N(c2ccccc2)C=3N[CH]N([CH]C13)c4ccccc4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
134.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.514 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.05
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 · 24781924