Molecule card · MolClass #35249

14746451

14746451: 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: 14746451Antifungal Pump Inhibitors · compound_name
MolClass ID: 35249
InChIKey: UUGFMVZCMMNHGE-UHFFFAOYSA-N
Canonical SMILES: O=C(O)Cc1ccc(cc1)NC(=O)c2ccc(cc2)NC(=O)c3ccco3
Standard InChI: InChI=1S/C20H16N2O5/c23-18(24)12-13-3-7-15(8-4-13)21-19(25)14-5-9-16(10-6-14)22-20(26)17-2-1-11-27-17/h1-11H,12H2,(H,21,25)(H,22,26)(H,23,24)
Stored Murcko scaffold: o1cccc1[CH]Nc2ccc(cc2)[CH]Nc3ccccc3

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.

49826994#34447
49827125#34449

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.091; 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 · 14746451