Molecule card · MolClass #32829

47203126

47203126: 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: 47203126Antifungal Pump Inhibitors · compound_name
MolClass ID: 32829
InChIKey: NGPVXSHQFQTUKC-CNHKJKLMSA-N
Canonical SMILES: CC3(C)(Oc2ccc1C=CC(=O)Oc1c2C(C=NNC(N)=O)=C3(O))
Standard InChI: InChI=1S/C16H15N3O5/c1-16(2)14(21)9(7-18-19-15(17)22)12-10(24-16)5-3-8-4-6-11(20)23-13(8)12/h3-7,21H,1-2H3,(H3,17,19,22)/b18-7+
Stored Murcko scaffold: O1[CH]C=Cc2ccc3OCC=Cc3c12

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.

4240999#37093
852663#37602

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.496; 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 · 47203126