Structure of molecule 32141

Molecule card · MolClass #32141

56320471

56320471: 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
56320471Antifungal Pump Inhibitors · compound_name
MolClass ID
32141
InChIKey
UCHDWCPVSPXUMX-TZIWLTJVSA-M
Canonical SMILES
CC(C)(O)c5ccccc5(CCC(c3cccc(C=Cc1ccc2ccc(cc2(n1))Cl)c3)SCC4(CC4)CC(=O)[O-])
Standard InChI
InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1
Stored Murcko scaffold
n1c(C=Cc2cccc(c2)C(SCC3CC3)CCc4ccccc4)ccc5ccccc15

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
98.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
585.178 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.407
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 · 56320471