Molecule card · MolClass #34424

49642773

49642773: 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: 49642773Antifungal Pump Inhibitors · compound_name
MolClass ID: 34424
InChIKey: RNASOVWSZYOPDG-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)Cc2c(O)ccc1C(=O)C(=COc12)c3ccccc3
Standard InChI: InChI=1S/C20H21NO3/c1-3-21(4-2)12-16-18(22)11-10-15-19(23)17(13-24-20(15)16)14-8-6-5-7-9-14/h5-11,13,22H,3-4,12H2,1-2H3
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)c3ccccc3

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.

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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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.728; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49642773