Molecule card · MolClass #33683

24779566

24779566: 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: 24779566Antifungal Pump Inhibitors · compound_name
MolClass ID: 33683
InChIKey: SAVLJDMPWBUCEV-NVMNQCDNSA-N
Canonical SMILES: N#Cc3c1CCCCc1sc3(N=Cc2ccc(O)c(c2)[N+](=O)[O-])
Standard InChI: InChI=1S/C16H13N3O3S/c17-8-12-11-3-1-2-4-15(11)23-16(12)18-9-10-5-6-14(20)13(7-10)19(21)22/h5-7,9,20H,1-4H2/b18-9-
Stored Murcko scaffold: N(=Cc1ccccc1)c2sc3c(c2)CCCC3

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.

RJC 04020#80638
CCOC(=O)c1c(N=Cc2cc(Br)c(Br)cc2O)sc2c1CCCC2#150851

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 127.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.398; 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 · 24779566