Molecule card · MolClass #33836

51090746

51090746: 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: 51090746Antifungal Pump Inhibitors · compound_name
MolClass ID: 33836
InChIKey: JASDXZHJPOLLDG-UHFFFAOYSA-N
Canonical SMILES: OCCCN2C(=O)C=C(C=C2(c1ccccc1))c3ccccc3
Standard InChI: InChI=1S/C20H19NO2/c22-13-7-12-21-19(17-10-5-2-6-11-17)14-18(15-20(21)23)16-8-3-1-4-9-16/h1-6,8-11,14-15,22H,7,12-13H2
Stored Murcko scaffold: n1ccc(cc1-c2ccccc2)-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.

1912584#12438
51090715#28241
49645210#31139

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: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.489; 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 · 51090746