Molecule card · MolClass #26604

24823625

24823625: 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: 24823625Antifungal Pump Inhibitors · compound_name
MolClass ID: 26604
InChIKey: WFGCFWRGYKEMQQ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)CN1N=Nc3c(C1(=O))c2CCC(Cc2s3)C(C)(C)C
Standard InChI: InChI=1S/C16H21N3O2S/c1-9(20)8-19-15(21)13-11-6-5-10(16(2,3)4)7-12(11)22-14(13)17-18-19/h10H,5-8H2,1-4H3
Stored Murcko scaffold: n1ncc2c(n1)sc3c2CCCC3

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.

14722888#27301
4244781#37564
4254992#38061
4247592#38836
14734763#39652

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.959; 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 · 24823625