Structure of molecule 26757

Molecule card · MolClass #26757

47202653

47202653: 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
47202653Antifungal Pump Inhibitors · compound_name
MolClass ID
26757
InChIKey
YBAWUOZQHMIOFI-VIZOYTHASA-N
Canonical SMILES
C=CCc2cccc(C=Nc1cnc(O)nc1(O))c2(O)
Standard InChI
InChI=1S/C14H13N3O3/c1-2-4-9-5-3-6-10(12(9)18)7-15-11-8-16-14(20)17-13(11)19/h2-3,5-8,18H,1,4H2,(H2,16,17,19,20)/b15-7+
Stored Murcko scaffold
n1cncc(N=Cc2ccccc2)c1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
98.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
271.272 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.403
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 · 47202653