Molecule card · MolClass #28889

26727594

26727594: 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: 26727594Antifungal Pump Inhibitors · compound_name
MolClass ID: 28889
InChIKey: KVVNXJNCEHFEEA-UHFFFAOYSA-N
Canonical SMILES: CSc1nc(N)n(n1)c2cc(ccn2)C(F)(F)F
Standard InChI: InChI=1S/C9H8F3N5S/c1-18-8-15-7(13)17(16-8)6-4-5(2-3-14-6)9(10,11)12/h2-4H,1H3,(H2,13,15,16)
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.

26729660#30982
24817792#31542
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.448; 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 · 26727594