Molecule card · MolClass #28046

24798375

24798375: 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: 24798375Antifungal Pump Inhibitors · compound_name
MolClass ID: 28046
InChIKey: PRTPZLDUTFMCEK-BERHBOFZSA-N
Canonical SMILES: COc6ccccc6(CN4CC3CC(C=2COc1c(cccc1(OC))C=2)N5CCCC35(C4(=O)))
Standard InChI: InChI=1S/C27H30N2O4/c1-31-23-9-4-3-7-19(23)15-28-16-21-14-22(29-12-6-11-27(21,29)26(28)30)20-13-18-8-5-10-24(32-2)25(18)33-17-20/h3-5,7-10,13,21-22H,6,11-12,14-17H2,1-2H3/t21-,22-,27-/m0/s1
Stored Murcko scaffold: O1c2ccccc2C=C(C1)C3N4CCCC54[CH]N(Cc6ccccc6)CC5C3

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.

24786402#36524
24799580#36816

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.758; 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 · 24798375