Molecule card · MolClass #34357

49675519

49675519: 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: 49675519Antifungal Pump Inhibitors · compound_name
MolClass ID: 34357
InChIKey: PMZXEKXKJYVPMH-UHFFFAOYSA-N
Canonical SMILES: CCCn3c(nc2c3(C(=O)NC(=O)N2(Cc1ccccc1)))c4cc(OC)c(OC)c(c4)OC
Standard InChI: InChI=1S/C24H26N4O5/c1-5-11-27-19-22(28(24(30)26-23(19)29)14-15-9-7-6-8-10-15)25-21(27)16-12-17(31-2)20(33-4)18(13-16)32-3/h6-10,12-13H,5,11,14H2,1-4H3,(H,26,29,30)
Stored Murcko scaffold: n1c([nH]c2[CH]N[CH]N(c12)Cc3ccccc3)-c4ccccc4

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.

24837650#43262
17516921#46353
22402002#47699

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.626; 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 · 49675519