Structure of molecule 27696

Molecule card · MolClass #27696

46501271

46501271: 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
46501271Antifungal Pump Inhibitors · compound_name
MolClass ID
27696
InChIKey
XUHJBXVYNBQQBD-SHANDMFISA-N
Canonical SMILES
COCC12(CN(C)C7C6C(OC)C1C7(C(CC2(O))OC)(C3CC5(O)(C(OC)C(O)C6(OC(C)=O)(C3C5(OC(=O)c4ccccc4)))))
Standard InChI
InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32?,33-/m1/s1
Stored Murcko scaffold
O([CH]c1ccccc1)C2C3CCC4C5CC6C7CNC5C6(CCC7)C(C3)C24

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
153.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
631.712 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.068
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 · 46501271