Molecule card · MolClass #34687

24794967

24794967: 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: 24794967Antifungal Pump Inhibitors · compound_name
MolClass ID: 34687
InChIKey: NXEXQKSWXAWYQX-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c2cc(n3nc(cc3(n2))C(=O)N(C)Cc4ccccc4)C(F)(F)F
Standard InChI: InChI=1S/C24H21F3N4O3/c1-30(14-15-7-5-4-6-8-15)23(32)18-13-22-28-17(12-21(24(25,26)27)31(22)29-18)16-9-10-19(33-2)20(11-16)34-3/h4-13H,14H2,1-3H3
Stored Murcko scaffold: [N]([CH]c1nn2ccc(nc2c1)-c3ccccc3)Cc4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.319; 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 · 24794967