Molecule card · MolClass #30714

47200380

47200380: 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: 47200380Antifungal Pump Inhibitors · compound_name
MolClass ID: 30714
InChIKey: PSIRHOWWDLODMR-UFWORHAWSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))N=Cc2c(CO)cnc(C)c2(O)
Standard InChI: InChI=1S/C17H20N2O5/c1-10-16(21)13(11(9-20)7-18-10)8-19-12-5-14(22-2)17(24-4)15(6-12)23-3/h5-8,20-21H,9H2,1-4H3/b19-8+
Stored Murcko scaffold: n1ccc(C=Nc2ccccc2)cc1

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.

1922480#13625
1922515#13640

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 93.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.699; 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 · 47200380