Structure of molecule 29833

Molecule card · MolClass #29833

7966638

7966638: 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
7966638Antifungal Pump Inhibitors · compound_name
7966638Mitochondrial Fusion · compound_name
MolClass ID
29833
InChIKey
KWMCYWDRIYQRSU-VAWYXSNFSA-N
Canonical SMILES
COC(O)=C2C(C)=Nc1ccc(C)cc1S2
Standard InChI
InChI=1S/C12H13NO2S/c1-7-4-5-9-10(6-7)16-11(8(2)13-9)12(14)15-3/h4-6,14H,1-3H3/b12-11+
Stored Murcko scaffold
N1=C[CH]Sc2ccccc12

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
67.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
235.304 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.767
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 · 7966638

  • Mitochondrial Fusion

    Dataset #19 · 7966638