Molecule card · MolClass #32042

26670531

26670531: 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: 26670531Antifungal Pump Inhibitors · compound_name
MolClass ID: 32042
InChIKey: QYRXYOSFSMCGSU-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CSc1nnc(O)nc1(O))C3CC2CCC3(C2)
Standard InChI: InChI=1S/C14H20N4O3S/c1-7(10-5-8-2-3-9(10)4-8)15-11(19)6-22-13-12(20)16-14(21)18-17-13/h7-10H,2-6H2,1H3,(H,15,19)(H2,16,18,20,21)
Stored Murcko scaffold: n1nc(SC[CH]NCC2CC3CCC2C3)cnc1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.293; 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 · 26670531