Structure of molecule 31267

Molecule card · MolClass #31267

17507343

17507343: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17507343Antifungal Pump Inhibitors · compound_name
17507343Mitochondrial Fusion · compound_name
MolClass ID
31267
InChIKey
FFQNQSYDINVWLT-XDHOZWIPSA-N
Canonical SMILES
COc1ccc(cc1)C3=CSC(=CC(C)=O)N3(c2ccccc2)
Standard InChI
InChI=1S/C19H17NO2S/c1-14(21)12-19-20(16-6-4-3-5-7-16)18(13-23-19)15-8-10-17(22-2)11-9-15/h3-13H,1-2H3/b19-12+
Stored Murcko scaffold
S1C=C(c2ccccc2)N([CH]1)c3ccccc3

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
2
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
54.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
323.411 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.029
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17507343

  • Mitochondrial Fusion

    Dataset #19 · 17507343