Molecule card · MolClass #28065

17387843

17387843: 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: 17387843Antifungal Pump Inhibitors · compound_name
MolClass ID: 28065
InChIKey: ZLQMFDPTJZFEAV-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(=O)N2N=C(C)CC2(O)C(F)(F)OC(F)(F)F
Standard InChI: InChI=1S/C14H13F5N2O3/c1-8-3-5-10(6-4-8)11(22)21-12(23,7-9(2)20-21)13(15,16)24-14(17,18)19/h3-6,23H,7H2,1-2H3
Stored Murcko scaffold: N1=CCCN1[CH]c2ccccc2

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.

22411717#33728
14733397#41146
17401319#44294
17412409#45643
22412768#45816
CCOC(=O)C1CC(O)(N(N=1)C(=O)c1cccc(OC)c1)C(C)(C)C#152420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.07; 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 · 17387843