Structure of molecule 31728

Molecule card · MolClass #31728

24823456

24823456: 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
24823456Antifungal Pump Inhibitors · compound_name
MolClass ID
31728
InChIKey
LNPLOYIULHRVBA-UHFFFAOYSA-N
Canonical SMILES
CN(NC(=O)C1CC(=O)N(C1)c2ccccc2)C4=NS(=O)(=O)c3ccccc34
Standard InChI
InChI=1S/C19H18N4O4S/c1-22(18-15-9-5-6-10-16(15)28(26,27)21-18)20-19(25)13-11-17(24)23(12-13)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,25)
Stored Murcko scaffold
n1sc2ccccc2c1NN[CH]C3C[CH]N(c4ccccc4)C3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
107.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
398.437 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.005
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 · 24823456