Molecule card · MolClass #32533

47196023

47196023: 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: 47196023Antifungal Pump Inhibitors · compound_name
MolClass ID: 32533
InChIKey: MZERRBVFTJYLKE-ICFOKQHNSA-N
Canonical SMILES: CCNC(=O)CC2C(=O)N(C)C(=Nc1ccc(C)c(c1)[N+](=O)[O-])S2
Standard InChI: InChI=1S/C15H18N4O4S/c1-4-16-13(20)8-12-14(21)18(3)15(24-12)17-10-6-5-9(2)11(7-10)19(22)23/h5-7,12H,4,8H2,1-3H3,(H,16,20)/b17-15-
Stored Murcko scaffold: [N]1[CH]CSC1=Nc2ccccc2

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.

845512#41280
24836140#45567

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.834; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 47196023