Molecule card · MolClass #28789

49649494

49649494: 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: 49649494Antifungal Pump Inhibitors · compound_name
MolClass ID: 28789
InChIKey: YUDFNRUFPQHGDK-UHFFFAOYSA-N
Canonical SMILES: CCOc2cc3CNC(c1cccn1c3(cc2(OCC)))c4c(O)cccc4(OC)
Standard InChI: InChI=1S/C23H26N2O4/c1-4-28-20-12-15-14-24-23(22-18(26)9-6-10-19(22)27-3)16-8-7-11-25(16)17(15)13-21(20)29-5-2/h6-13,23-24,26H,4-5,14H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)C2NCc3ccccc3-n4cccc42

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.

49669719#29224
4244582#36190

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 64.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.385; 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 · 49649494