Molecule card · MolClass #29345

4248429

4248429: 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: 4248429Antifungal Pump Inhibitors · compound_name
MolClass ID: 29345
InChIKey: BSEUKVYDAJDHRG-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)Nc1nnc(C(F)(F)F)s1)N3C(=O)C4C2C=CC(C2)C4(C3(=O))
Standard InChI: InChI=1S/C15H14F3N5O3S/c1-5(19-13(26)20-14-22-21-12(27-14)15(16,17)18)23-10(24)8-6-2-3-7(4-6)9(8)11(23)25/h2-3,5-9H,4H2,1H3,(H2,19,20,22,26)
Stored Murcko scaffold: n1nc(sc1)N[CH]NCN2[CH]C3C4C=CC(C4)C3[CH]2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.509; 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 · 4248429