Molecule card · MolClass #33679

14732615

14732615: 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: 14732615Antifungal Pump Inhibitors · compound_name
MolClass ID: 33679
InChIKey: DUNQZZMQXKCENE-UHFFFAOYSA-N
Canonical SMILES: Oc3ccc(C(=O)Cc1cnn(c1)c2ccccc2)c(O)c3(O)
Standard InChI: InChI=1S/C17H14N2O4/c20-14-7-6-13(16(22)17(14)23)15(21)8-11-9-18-19(10-11)12-4-2-1-3-5-12/h1-7,9-10,20,22-23H,8H2
Stored Murcko scaffold: n1cc(cn1-c2ccccc2)C[CH]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.

1247029#16109
CCc1cc(c(O)cc1O)C(=O)Cc1cnn(c1)c1ccccc1#152826

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.325; 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 · 14732615