Molecule card · MolClass #29390

49666189

49666189: 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: 49666189Antifungal Pump Inhibitors · compound_name
MolClass ID: 29390
InChIKey: KSEKOLCPFDHTQW-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C1=NN(C=CC1(=O))c2cccc(c2)C(F)(F)F
Standard InChI: InChI=1S/C12H7F3N2O3/c13-12(14,15)7-2-1-3-8(6-7)17-5-4-9(18)10(16-17)11(19)20/h1-6H,(H,19,20)
Stored Murcko scaffold: N1=C[CH]C=CN1c2ccccc2

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.

49647985#27329
24820497#27717
26730244#28236
17411458#28837
49676155#28940
24833584#29244
24821654#36787
850902#36949
14730053#36984

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.191 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.664; 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 · 49666189