Structure of molecule 33993

Molecule card · MolClass #33993

24812252

24812252: 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
24812252Antifungal Pump Inhibitors · compound_name
24812252Mitochondrial Fusion · compound_name
MolClass ID
33993
InChIKey
JASTXBOVJBDOQP-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(c(c1)OC)N2C(=O)C4=C(NC2=S)N(c3ccccc3)C(=S)S4
Standard InChI
InChI=1S/C19H15N3O3S3/c1-24-12-8-9-13(14(10-12)25-2)22-17(23)15-16(20-18(22)26)21(19(27)28-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,26)
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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
143.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.54 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.965
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 · 24812252

  • Mitochondrial Fusion

    Dataset #19 · 24812252