Structure of molecule 31021

Molecule card · MolClass #31021

14730011

14730011: 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
14730011Antifungal Pump Inhibitors · compound_name
MolClass ID
31021
InChIKey
ULLJCIXINRCYER-YDZHTSKRSA-N
Canonical SMILES
CN(C)c1ccnc(c1(C#N))n3cccc3(C=NOCc2ccc(cc2)[N+](=O)[O-])
Standard InChI
InChI=1S/C20H18N6O3/c1-24(2)19-9-10-22-20(18(19)12-21)25-11-3-4-17(25)13-23-29-14-15-5-7-16(8-6-15)26(27)28/h3-11,13H,14H2,1-2H3/b23-13+
Stored Murcko scaffold
N(OCc1ccccc1)=Cc2cccn2-c3ncccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
109.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
390.396 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.246
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14730011