Molecule card · MolClass #27723

49681639

49681639: 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: 49681639Antifungal Pump Inhibitors · compound_name
MolClass ID: 27723
InChIKey: UKNSBNVKSFTZOJ-XRUKWLHHSA-N
Canonical SMILES: COC3C(CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C3(OC2OC(C)C(OC1CC(C)(OC(=O)CC(C)C)C(O)C(C)O1)C(C2(O))N(C)C))OC(C)=O
Standard InChI: InChI=1S/C42H69NO15/c1-23(2)19-33(48)58-42(8)22-34(53-27(6)40(42)50)56-37-26(5)54-41(36(49)35(37)43(9)10)57-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-32(47)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
Stored Murcko scaffold: O1[CH]CCCC(OC2OCC(OC3OCCCC3)CC2)CCCCC=CC=CCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 827.997 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.951; 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 · 49681639