Molecule card · MolClass #29492

864043

864043: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 864043Antifungal Pump Inhibitors · compound_name
MolClass ID: 29492
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Canonical SMILES: NC1C2CN(CC12)c3nc5c(cc3(F))C(=O)C(=CN5(c4ccc(F)cc4(F)))C(=O)O
Standard InChI: InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)
Stored Murcko scaffold: n1c(ccc2[CH]C=CN(c3ccccc3)c12)N4CC5CC5C4

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.

Trovafloxacin#9204
103770481#25462

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.942; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 864043