Molecule card · MolClass #31074

24832718

24832718: 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: 24832718Antifungal Pump Inhibitors · compound_name
MolClass ID: 31074
InChIKey: RYARBBZZYDBWTP-CMDGGOBGSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)NC=Cn3cnc2cc(ccc23)C(F)(F)F
Standard InChI: InChI=1S/C18H14F3N3O2/c1-26-14-5-2-12(3-6-14)17(25)22-8-9-24-11-23-15-10-13(18(19,20)21)4-7-16(15)24/h2-11H,1H3,(H,22,25)/b9-8+
Stored Murcko scaffold: n1cn(C=CN[CH]c2ccccc2)c3ccccc13

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.

2063591#16130
24831900#38116

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.954; 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 · 24832718