Molecule card · MolClass #29431

47200049

47200049: 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: 47200049Antifungal Pump Inhibitors · compound_name
MolClass ID: 29431
InChIKey: WFRSMSFVBNPSLQ-UHFFFAOYSA-N
Canonical SMILES: C=CCN3C(=O)C1(OCCCO1)c2c(C)ccc(C)c23
Standard InChI: InChI=1S/C16H19NO3/c1-4-8-17-14-12(3)7-6-11(2)13(14)16(15(17)18)19-9-5-10-20-16/h4,6-7H,1,5,8-10H2,2-3H3
Stored Murcko scaffold: [N]1[CH]C2(OCCCO2)c3ccccc13

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.

857077#28100
4248001#39930

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 273.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.917; 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 · 47200049