Molecule card · MolClass #30645

26663938

26663938: 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: 26663938Antifungal Pump Inhibitors · compound_name
MolClass ID: 30645
InChIKey: YJZZHJOWLMDHPY-UHFFFAOYSA-N
Canonical SMILES: CCCCNC2=Nc4c(C(=O)N2(c1cccc(c1)Cl))c3CCN(C)Cc3s4
Standard InChI: InChI=1S/C20H23ClN4OS/c1-3-4-9-22-20-23-18-17(15-8-10-24(2)12-16(15)27-18)19(26)25(20)14-7-5-6-13(21)11-14/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,22,23)
Stored Murcko scaffold: N1=CN([CH]c2c1sc3c2CCNC3)c4ccccc4

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.

863337#43378
863012#46979

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.943 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.548; 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 · 26663938