Molecule card · MolClass #30556

49669425

49669425: 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: 49669425Antifungal Pump Inhibitors · compound_name
MolClass ID: 30556
InChIKey: IQBONHKOCWEXPI-UHFFFAOYSA-N
Canonical SMILES: COc2cc4c(C(=O)O)c(C)n(c1ccccc1(OC))c4(c3ccccc23)
Standard InChI: InChI=1S/C22H19NO4/c1-13-20(22(24)25)16-12-19(27-3)14-8-4-5-9-15(14)21(16)23(13)17-10-6-7-11-18(17)26-2/h4-12H,1-3H3,(H,24,25)
Stored Murcko scaffold: c1ccc(cc1)-n2ccc3ccc4ccccc4c32

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.

CCOC(=O)c1c(C)n(c2ccc(cc2)N(CC)CC)c2c3ccccc3c(O)cc21#150939

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.91; 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 · 49669425