Structure of molecule 27270

Molecule card · MolClass #27270

47197802

47197802: 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
47197802Antifungal Pump Inhibitors · compound_name
MolClass ID
27270
InChIKey
OKSAOJFKBVENLE-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c1ccc(cc1)[n+]3nc(nn3(c2ccccc2))c4ccccc4
Standard InChI
InChI=1S/C19H14N5O2/c25-24(26)18-13-11-17(12-14-18)23-21-19(15-7-3-1-4-8-15)20-22(23)16-9-5-2-6-10-16/h1-14H/q+1
Stored Murcko scaffold
n1c(n[n+](-c2ccccc2)n1-c3ccccc3)-c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
77.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.347 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.26
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 · 47197802