Structure of molecule 31892

Molecule card · MolClass #31892

46500610

46500610: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
46500610Antifungal Pump Inhibitors · compound_name
MolClass ID
31892
InChIKey
PHWJISJQSJVHKD-BYAHSPKBSA-N
Canonical SMILES
COc1ccc(cc1)CC7(C(=O)OC)(C5C(Cc4c5(cc(C(=O)N2CCCC2)n4(Cc3c(CO)ncc(C)c3(O))))CN7(C(=O)c6ccccc6))
Standard InChI
InChI=1S/C39H42N4O7/c1-24-20-40-31(23-44)30(35(24)45)22-42-32-17-27-21-43(36(46)26-9-5-4-6-10-26)39(38(48)50-3,19-25-11-13-28(49-2)14-12-25)34(27)29(32)18-33(42)37(47)41-15-7-8-16-41/h4-6,9-14,18,20,27,34,44H,7-8,15-17,19,21-23H2,1-3H3,(H,40,45)/t27-,34+,39+/m0/s1
Stored Murcko scaffold
n1cccc(c1)Cn2c(cc3c2CC4CN([CH]c5ccccc5)C(Cc6ccccc6)C34)[CH]N7CCCC7

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
134.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
678.775 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.139
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 · 46500610