Molecule card · MolClass #30317

57261557

57261557: 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: 57261557Antifungal Pump Inhibitors · compound_name
MolClass ID: 30317
InChIKey: UHAXCWIAQHAIIV-UHFFFAOYSA-N
Canonical SMILES: CN4C(N)=C(C(=O)CSc2nc(C1CC1)n(n2)c3ccccc3)C(=O)NC4(=O)
Standard InChI: InChI=1S/C18H18N6O3S/c1-23-14(19)13(16(26)21-18(23)27)12(25)9-28-17-20-15(10-7-8-10)24(22-17)11-5-3-2-4-6-11/h2-6,10H,7-9,19H2,1H3,(H,21,26,27)
Stored Murcko scaffold: [N]1[CH]N[CH]C(=C1)[CH]CSc2nc(n(n2)-c3ccccc3)C4CC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.606; 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 · 57261557