Molecule card · MolClass #25787

24818371

24818371: 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: 24818371Antifungal Pump Inhibitors · compound_name
MolClass ID: 25787
InChIKey: PWNZXZATVJIHHA-UHFFFAOYSA-N
Canonical SMILES: CCC(C)Nc2nnnc3c1cc4COC(C)(C)Cc4(nc1sc23)
Standard InChI: InChI=1S/C17H21N5OS/c1-5-9(2)18-15-14-13(20-22-21-15)11-6-10-8-23-17(3,4)7-12(10)19-16(11)24-14/h6,9H,5,7-8H2,1-4H3,(H,18,20,21)
Stored Murcko scaffold: n1ncc2sc3nc4c(cc3c2n1)COCC4

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: 6; 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: 101.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.284; 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 · 24818371