Structure of molecule 27174

Molecule card · MolClass #27174

26725477

26725477: 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
26725477Antifungal Pump Inhibitors · compound_name
MolClass ID
27174
InChIKey
YWDQHUUPEMUKJY-IGMHASDESA-N
Canonical SMILES
CC#CCN2c1ccccc1C34(CC(NC4(=NC(C(=O)OC)=C(C(=O)OC)C23))C(=O)OC)
Standard InChI
InChI=1S/C23H23N3O6/c1-5-6-11-26-15-10-8-7-9-13(15)23-12-14(19(27)30-2)24-22(23)25-17(21(29)32-4)16(18(23)26)20(28)31-3/h7-10,14,18H,11-12H2,1-4H3,(H,24,25)/t14-,18-,23-/m0/s1
Stored Murcko scaffold
N=1C=CC2Nc3ccccc3C42C1NCC4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
106.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
437.446 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.452
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 26725477