Molecule card · MolClass #25977

22404365

22404365: 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: 22404365Antifungal Pump Inhibitors · compound_name
MolClass ID: 25977
InChIKey: XXOLRSOHUUIFLP-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccnc3c1c2ncnc(NCC(O)CO)c2s3
Standard InChI: InChI=1S/C14H17N5O2S/c1-19(2)9-3-4-15-14-10(9)11-12(22-14)13(18-7-17-11)16-5-8(21)6-20/h3-4,7-8,20-21H,5-6H2,1-2H3,(H,16,17,18)
Stored Murcko scaffold: n1cnc2c(sc3ncccc32)c1

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.

1985907#14774
856610#28602
858906#38177
17409797#42399
14718826#45498

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.399; 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 · 22404365