Structure of molecule 27171

Molecule card · MolClass #27171

47196078

47196078: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
47196078Antifungal Pump Inhibitors · compound_name
MolClass ID
27171
InChIKey
QLMZQYVUQRXSGV-UHFFFAOYSA-N
Canonical SMILES
Cc2csc(C)[n+]2(CC(=O)c1ccccc1)
Standard InChI
InChI=1S/C13H14NOS/c1-10-9-16-11(2)14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1
Stored Murcko scaffold
s1cc[n+](c1)C[CH]c2ccccc2

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
1
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
49.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
232.323 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.976
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 · 47196078