Molecule card · MolClass #30132

4259271

4259271: 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: 4259271Antifungal Pump Inhibitors · compound_name
MolClass ID: 30132
InChIKey: GYLSGLQQOWKZHD-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1cc2NC(C)CC(n2(n1))C(F)(F)C(F)(F)F
Standard InChI: InChI=1S/C12H14F5N3O2/c1-3-22-10(21)7-5-9-18-6(2)4-8(20(9)19-7)11(13,14)12(15,16)17/h5-6,8,18H,3-4H2,1-2H3
Stored Murcko scaffold: n1ccc2NCCCn12

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.

14739012#36084
4261861#36556
14720641#39562
24801922#39896

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.251 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.297; 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 · 4259271