Structure of molecule 33371

Molecule card · MolClass #33371

14728532

14728532: 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
14728532Antifungal Pump Inhibitors · compound_name
14728532Mitochondrial Fusion · compound_name
MolClass ID
33371
InChIKey
SCVDAEQMKWHSQK-LYBHJNIJSA-N
Canonical SMILES
CCCCCCCC#Cc2ccccc2(C=NS(=O)c1ccc(C)cc1)
Standard InChI
InChI=1S/C23H27NOS/c1-3-4-5-6-7-8-9-12-21-13-10-11-14-22(21)19-24-26(25)23-17-15-20(2)16-18-23/h10-11,13-19H,3-8H2,1-2H3/b24-19+
Stored Murcko scaffold
N(Sc1ccccc1)=Cc2ccccc2

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
48.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
365.534 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.174
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 · 14728532

  • Mitochondrial Fusion

    Dataset #19 · 14728532