Molecule card · MolClass #28428

49647254

49647254: 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: 49647254Antifungal Pump Inhibitors · compound_name
MolClass ID: 28428
InChIKey: GHZYCHXISZLQFT-JERJPOIBSA-N
Canonical SMILES: CC(C)(O)CCC(OC(=O)c1ccccc1)C(C)(O)C2CCC3(O)(C4=CC(=O)C5CC(O)C(O)CC5(C)(C4(CCC23(C))))
Standard InChI: InChI=1S/C34H48O8/c1-30(2,39)14-13-28(42-29(38)20-9-7-6-8-10-20)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-37,39-41H,11-16,18-19H2,1-5H3/t21?,23-,25+,26+,27-,28-,31+,32+,33+,34+/m0/s1
Stored Murcko scaffold: O([CH]c1ccccc1)CCC2CCC3C4=C[CH]C5CCCCC5C4CCC32

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 584.741 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.506; 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 · 49647254