Structure of molecule 33873

Molecule card · MolClass #33873

24815628

24815628: 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
24815628Antifungal Pump Inhibitors · compound_name
24815628Mitochondrial Fusion · compound_name
MolClass ID
33873
InChIKey
DVQDJZLXKLEMDT-UHFFFAOYSA-N
Canonical SMILES
O=C3C=C(CSc1ncccn1)OC=C3(OC(=O)c2ccco2)
Standard InChI
InChI=1S/C15H10N2O5S/c18-11-7-10(9-23-15-16-4-2-5-17-15)21-8-13(11)22-14(19)12-3-1-6-20-12/h1-8H,9H2
Stored Murcko scaffold
n1cccnc1SCC=2OC=C(O[CH]c3occc3)[CH]C2

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
6
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
116.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
330.317 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.843
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 · 24815628

  • Mitochondrial Fusion

    Dataset #19 · 24815628