Molecule card · MolClass #32481

17406912

17406912: 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: 17406912Antifungal Pump Inhibitors · compound_name
MolClass ID: 32481
InChIKey: GSLCULXPGCZSDY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1C5C(C#N)=C6N=C(N)c3c2CCCCCc2sc3N6(C=4CC(C)(C)CC(=O)C=45)
Standard InChI: InChI=1S/C29H30N4OS/c1-16-9-7-8-10-17(16)23-19(15-30)27-32-26(31)24-18-11-5-4-6-12-22(18)35-28(24)33(27)20-13-29(2,3)14-21(34)25(20)23/h7-10,23H,4-6,11-14H2,1-3H3,(H2,31,32)
Stored Murcko scaffold: N1=Cc2c(sc3c2CCCCC3)N4C1=CC(c5ccccc5)C=6[CH]CCCC64

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.

17406905#44795
17387323#46337

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.122; 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 · 17406912