Structure of molecule 34886

Molecule card · MolClass #34886

22406923

22406923: 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
22406923Antifungal Pump Inhibitors · compound_name
MolClass ID
34886
InChIKey
LZHYIVILHQABIV-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)N2C(=O)c5ccccc5(N=C2SCC(=O)Nc3ccc(cc3)N4CCOCC4)
Standard InChI
InChI=1S/C27H26N4O3S/c1-19-6-10-22(11-7-19)31-26(33)23-4-2-3-5-24(23)29-27(31)35-18-25(32)28-20-8-12-21(13-9-20)30-14-16-34-17-15-30/h2-13H,14-18H2,1H3,(H,28,32)
Stored Murcko scaffold
N1=C(SC[CH]Nc2ccc(cc2)N3CCOCC3)N([CH]c4ccccc14)c5ccccc5

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
7
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
99.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
486.587 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.996
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 · 22406923