Structure of molecule 34324

Molecule card · MolClass #34324

49714864

49714864: 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
49714864Antifungal Pump Inhibitors · compound_name
MolClass ID
34324
InChIKey
PSCYMHJAJFMXMI-WYMPLXKRSA-N
Canonical SMILES
CC(C)Oc1ccc(cc1)C=NNC(=O)c3nnn(c3(CN2CCC(C)CC2))c4nonc4(N)
Standard InChI
InChI=1S/C22H29N9O3/c1-14(2)33-17-6-4-16(5-7-17)12-24-26-22(32)19-18(13-30-10-8-15(3)9-11-30)31(29-25-19)21-20(23)27-34-28-21/h4-7,12,14-15H,8-11,13H2,1-3H3,(H2,23,27)(H,26,32)/b24-12+
Stored Murcko scaffold
n1nn(-c2nonc2)c(c1[CH]NN=Cc3ccccc3)CN4CCCCC4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
149.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
467.525 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.257
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 · 49714864