Structure of molecule 31315

Molecule card · MolClass #31315

24819115

24819115: 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
24819115Antifungal Pump Inhibitors · compound_name
24819115Mitochondrial Fusion · compound_name
MolClass ID
31315
InChIKey
PBCRZOFBKMLJEZ-FMIVXFBMSA-N
Canonical SMILES
CN(C)C=C(c1cnc(Cl)s1)S(=O)(=O)c2ccccc2
Standard InChI
InChI=1S/C13H13ClN2O2S2/c1-16(2)9-12(11-8-15-13(14)19-11)20(17,18)10-6-4-3-5-7-10/h3-9H,1-2H3/b12-9+
Stored Murcko scaffold
n1csc(c1)[CH]Sc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
86.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.84 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.196
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 · 24819115

  • Mitochondrial Fusion

    Dataset #19 · 24819115