Structure of molecule 29069

Molecule card · MolClass #29069

24793421

24793421: 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
24793421Antifungal Pump Inhibitors · compound_name
24793421Mitochondrial Fusion · compound_name
MolClass ID
29069
InChIKey
JOAZFEQBMGEEKE-BMRADRMJSA-N
Canonical SMILES
CC(C)C2=CC(=O)C(C)=CC2(=NS(=O)(=O)c1ccccc1)
Standard InChI
InChI=1S/C16H17NO3S/c1-11(2)14-10-16(18)12(3)9-15(14)17-21(19,20)13-7-5-4-6-8-13/h4-11H,1-3H3/b17-15+
Stored Murcko scaffold
N(Sc1ccccc1)=C2C=C[CH]C=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
4
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
71.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
303.378 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.523
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 · 24793421

  • Mitochondrial Fusion

    Dataset #19 · 24793421