Molecule card · MolClass #26042

89854543

89854543: 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: 89854543Antifungal Pump Inhibitors · compound_name
MolClass ID: 26042
InChIKey: JRXPSVJEZHDEBJ-YOGFGPCYSA-N
Canonical SMILES: CC(C)C(C)C=CC(C)C6CCC3C6(C)(CCC4C5(C)(CCC(O)CC25(C=CC34(ON2(c1cc(C)on1)))))
Standard InChI: InChI=1S/C32H48N2O3/c1-20(2)21(3)8-9-22(4)25-10-11-26-29(25,6)14-13-27-30(7)15-12-24(35)19-31(30)16-17-32(26,27)37-34(31)28-18-23(5)36-33-28/h8-9,16-18,20-22,24-27,35H,10-15,19H2,1-7H3/b9-8+/t21-,22+,24-,25+,26+,27?,29+,30+,31+,32-/m0/s1
Stored Murcko scaffold: n1occc1N2OC34C=CC25CCCCC5C4CCC6CCCC63

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.736 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.085; 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 · 89854543