Structure of molecule 29423

Molecule card · MolClass #29423

24836955

24836955: 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
24836955Antifungal Pump Inhibitors · compound_name
24836955Mitochondrial Fusion · compound_name
MolClass ID
29423
InChIKey
BEQRIIWNLKZHBH-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(C)c(c(C)c1)C2=CSC3=NS(=O)(=O)CCN23
Standard InChI
InChI=1S/C14H16N2O2S2/c1-9-6-10(2)13(11(3)7-9)12-8-19-14-15-20(17,18)5-4-16(12)14/h6-8H,4-5H2,1-3H3
Stored Murcko scaffold
N=1SCCN2C1SC=C2c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
83.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.422 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.099
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 · 24836955

  • Mitochondrial Fusion

    Dataset #19 · 24836955