Molecule card · MolClass #31700

24799095

24799095: 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: 24799095Antifungal Pump Inhibitors · compound_name
MolClass ID: 31700
InChIKey: XOIRXLXVGQLJTF-UHFFFAOYSA-N
Canonical SMILES: CSc1ccc(cc1)C(=O)C2CCCN(C2)C(=O)c3ccc4c(c3)no[n+]4([O-])
Standard InChI: InChI=1S/C20H19N3O4S/c1-28-16-7-4-13(5-8-16)19(24)15-3-2-10-22(12-15)20(25)14-6-9-18-17(11-14)21-27-23(18)26/h4-9,11,15H,2-3,10,12H2,1H3
Stored Murcko scaffold: n1o[nH+]c2ccc(cc12)[CH]N3CCCC([CH]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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.958; 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 · 24799095