Molecule card · MolClass #31542

24817792

24817792: 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: 24817792Antifungal Pump Inhibitors · compound_name
MolClass ID: 31542
InChIKey: MZTDPWAZTSNGPL-UHFFFAOYSA-N
Canonical SMILES: Nc1ncn(n1)c2ncc(cc2Cl)C(F)(F)F
Standard InChI: InChI=1S/C8H5ClF3N5/c9-5-1-4(8(10,11)12)2-14-6(5)17-3-15-7(13)16-17/h1-3H,(H2,13,16)
Stored Murcko scaffold: n1cnn(c1)-c2ncccc2

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.

26727594#28889
26729660#30982
14734054#36039
14730157#36222
24819281#36513
24819421#36753
14730156#37223
FC(F)(F)c1ccc(nc1)n1cncn1#154963

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 263.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.995; 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 · 24817792