Structure of molecule 30112

Molecule card · MolClass #30112

47199218

47199218: 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
47199218Antifungal Pump Inhibitors · compound_name
MolClass ID
30112
InChIKey
BZNIFZGLXCCRHV-UHFFFAOYSA-N
Canonical SMILES
CN2C(=O)NC(NCCc1ccc(O)cc1)=C(C2(=O))[N+](=O)[O-]
Standard InChI
InChI=1S/C13H14N4O5/c1-16-12(19)10(17(21)22)11(15-13(16)20)14-7-6-8-2-4-9(18)5-3-8/h2-5,14,18H,6-7H2,1H3,(H,15,20)
Stored Murcko scaffold
[N]1[CH]C=C(N[CH]1)NCCc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
124.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
306.275 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.8
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 · 47199218