Molecule card · MolClass #31939

860974

860974: 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: 860974Antifungal Pump Inhibitors · compound_name
MolClass ID: 31939
InChIKey: MQHLQSXZVSDXGU-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)NC(=O)C2=C3(NC(=O)C2(NC(=O)c1ccco1)C(F)(F)F)
Standard InChI: InChI=1S/C13H9F3N4O5/c1-20-7-6(9(22)18-11(20)24)12(10(23)17-7,13(14,15)16)19-8(21)5-3-2-4-25-5/h2-4H,1H3,(H,17,23)(H,19,21)(H,18,22,24)
Stored Murcko scaffold: [N]1[CH]N[CH]C2=C1N[CH]C2N[CH]c3occc3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.23 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.055; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 860974