Molecule card · MolClass #28644

57259393

57259393: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 57259393Antifungal Pump Inhibitors · compound_name
MolClass ID: 28644
InChIKey: KWSIZWJMLQFCBT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=2C(C)=Nc3ccccc3(NC=2(NC(=O)c1cc(C)on1))
Standard InChI: InChI=1S/C18H18N4O4/c1-4-25-18(24)15-11(3)19-12-7-5-6-8-13(12)20-16(15)21-17(23)14-9-10(2)26-22-14/h5-9,20H,4H2,1-3H3,(H,21,23)
Stored Murcko scaffold: n1occc1[CH]NC2=CC=Nc3ccccc3N2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.673; 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 · 57259393