Molecule card · MolClass #33725

17517023

17517023: 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: 17517023Antifungal Pump Inhibitors · compound_name
MolClass ID: 33725
InChIKey: XLKKCURUKPNNEA-UHFFFAOYSA-O
Canonical SMILES: COc1ccc4c(c1)sc(N)[n+]4(Cc3cccc2cccnc23)
Standard InChI: InChI=1S/C18H15N3OS/c1-22-14-7-8-15-16(10-14)23-18(19)21(15)11-13-5-2-4-12-6-3-9-20-17(12)13/h2-10,19H,11H2,1H3/p+1
Stored Murcko scaffold: n1cccc2cccc(c12)C[n+]3csc4ccccc43

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.

17517001#38810
17517052#38934

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.454; 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 · 17517023