Molecule card · MolClass #34455

49825068

49825068: 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: 49825068Antifungal Pump Inhibitors · compound_name
MolClass ID: 34455
InChIKey: YBIFQMRNDBPZAB-UHFFFAOYSA-N
Canonical SMILES: CC(Oc1ccc2C=3CCCCC=3(C(=O)Oc2(c1(C))))C(=O)NCc4ccccn4
Standard InChI: InChI=1S/C23H24N2O4/c1-14-20(28-15(2)22(26)25-13-16-7-5-6-12-24-16)11-10-18-17-8-3-4-9-19(17)23(27)29-21(14)18/h5-7,10-12,15H,3-4,8-9,13H2,1-2H3,(H,25,26)
Stored Murcko scaffold: n1ccccc1CN[CH]COc2ccc3c(O[CH]C4=C3CCCC4)c2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.321; 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 · 49825068