Structure of molecule 33718

Molecule card · MolClass #33718

14739374

14739374: 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
14739374Antifungal Pump Inhibitors · compound_name
14739374Mitochondrial Fusion · compound_name
MolClass ID
33718
InChIKey
PZOXRWHIFUFFGV-XNTDXEJSSA-N
Canonical SMILES
COc1ccc(cc1)C=C2C(=O)N(C(=S)S2)n3c(C)ccc3(C)
Standard InChI
InChI=1S/C17H16N2O2S2/c1-11-4-5-12(2)18(11)19-16(20)15(23-17(19)22)10-13-6-8-14(21-3)9-7-13/h4-10H,1-3H3/b15-10+
Stored Murcko scaffold
S1[CH]N([CH]C1=Cc2ccccc2)n3cccc3

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
91.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.454 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.351
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 · 14739374

  • Mitochondrial Fusion

    Dataset #19 · 14739374