Structure of molecule 26324

Molecule card · MolClass #26324

57264400

57264400: 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
57264400Antifungal Pump Inhibitors · compound_name
MolClass ID
26324
InChIKey
RRZXIRBKKLTSOM-YCYJKDKUSA-N
Canonical SMILES
CCC(C)C1OC7(C=CC1(C))(CC4CC(CC=C(C)C(OC3CC(OC)C(OC2CC(OC)C(O)C(C)O2)C(C)O3)C(C)C=CC=C5COC6C(O)C(C)=CC(C(=O)O4)C56(O))O7)
Standard InChI
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/t25-,26?,28?,30?,31?,33+,34?,35-,36?,37?,38-,39-,40?,41?,42?,43-,44?,45+,47-,48+/m0/s1
Stored Murcko scaffold
O1[CH]C2C=CCC3OCC(=CC=CCC(OC4OCC(OC5OCCCC5)CC4)C=CCC6OC7(OCCC=C7)CC1C6)C32

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
170.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
873.079 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.278
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 · 57264400