Molecule card · MolClass #25967

17512587

17512587: 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: 17512587Antifungal Pump Inhibitors · compound_name
MolClass ID: 25967
InChIKey: IKKPPGBFNXWNMZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)c2nc4c(c1CC(C)(C)OCc12)c3N=CN(N)C(=O)c3s4
Standard InChI: InChI=1S/C17H20N4O2S/c1-8(2)12-10-6-23-17(3,4)5-9(10)11-13-14(24-15(11)20-12)16(22)21(18)7-19-13/h7-8H,5-6,18H2,1-4H3
Stored Murcko scaffold: n1cnc2c(sc3ncc4c(c32)CCOC4)c1

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.

14742150#31017
17511912#36199
17511913#36800
CCCCNc1ncnc2c1sc1nc(C(C)C)c3COC(C)(C)Cc3c12#151519

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 109.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.702; 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 · 17512587