Structure of molecule 34253

Molecule card · MolClass #34253

49735125

49735125: 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
49735125Antifungal Pump Inhibitors · compound_name
MolClass ID
34253
InChIKey
YHOJEDMEPQJUIJ-FSJBWODESA-N
Canonical SMILES
CCOc4ccccc4(C=NNC(=O)c2nnn(c2(CN1CCC(C)CC1))c3nonc3(N))
Standard InChI
InChI=1S/C21H27N9O3/c1-3-32-17-7-5-4-6-15(17)12-23-25-21(31)18-16(13-29-10-8-14(2)9-11-29)30(28-24-18)20-19(22)26-33-27-20/h4-7,12,14H,3,8-11,13H2,1-2H3,(H2,22,26)(H,25,31)/b23-12+
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
453.498 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.797
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 · 49735125