Molecule card · MolClass #31819

17513969

17513969: 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: 17513969Antifungal Pump Inhibitors · compound_name
MolClass ID: 31819
InChIKey: UXARWDLACNCLAC-UHFFFAOYSA-N
Canonical SMILES: CCn2nnc(NC(c1ccc(F)cc1)P(=O)(OCC(C)C)OCC(C)C)n2
Standard InChI: InChI=1S/C18H29FN5O3P/c1-6-24-22-18(21-23-24)20-17(15-7-9-16(19)10-8-15)28(25,26-11-13(2)3)27-12-14(4)5/h7-10,13-14,17H,6,11-12H2,1-5H3,(H,20,22)
Stored Murcko scaffold: n1nc(n[nH]1)NCc2ccccc2

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.

17388170#26840
4258816#46225

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.849; 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 · 17513969