Structure of molecule 30734

Molecule card · MolClass #30734

85200863

85200863: 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
85200863Antifungal Pump Inhibitors · compound_name
MolClass ID
30734
InChIKey
QKEJRKXVLGOJMB-FNTPQHDNSA-N
Canonical SMILES
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C3C(O)CC4(C)(C5CC=C2C(C=C(OC1OC(CO)C(O)C(O)C1(O))C(=O)C2(C)(C))C5(C)(C(=O)CC34(C)))
Standard InChI
InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+/t20?,21-,23-,24?,27-,28+,29-,30?,32-,35+,36-,37+,38+/m1/s1
Stored Murcko scaffold
O(C=1[CH]CC2=CCC3C([CH]CC4CCCC43)C2C1)C5OCCCC5

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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
217.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
718.829 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.669
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 85200863