Molecule card · MolClass #27084

3714308

3714308: 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: 3714308Antifungal Pump Inhibitors · compound_name
MolClass ID: 27084
InChIKey: PMGFQTCDUXDWMI-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(c(C)o1)C3=CC(C)(Nc2nc(nn23)C(F)(F)F)c4cc(C)oc4(C)
Standard InChI: InChI=1S/C19H19F3N4O2/c1-9-6-13(11(3)27-9)15-8-18(5,14-7-10(2)28-12(14)4)24-17-23-16(19(20,21)22)25-26(15)17/h6-8H,1-5H3,(H,23,24,25)
Stored Murcko scaffold: n1cnn2c1NC(C=C2c3cocc3)c4cocc4

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: 3; 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: 69.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.667; 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 · 3714308