Structure of molecule 34812

Molecule card · MolClass #34812

22414401

22414401: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
22414401Antifungal Pump Inhibitors · compound_name
MolClass ID
34812
InChIKey
ATRILMXDUUEBEL-VGOFMYFVSA-N
Canonical SMILES
Cc2nn(C)c(C)c2(C=NNC(=O)CCn1cc(cn1)[N+](=O)[O-])
Standard InChI
InChI=1S/C13H17N7O3/c1-9-12(10(2)18(3)17-9)7-14-16-13(21)4-5-19-8-11(6-15-19)20(22)23/h6-8H,4-5H2,1-3H3,(H,16,21)/b14-7+
Stored Murcko scaffold
n1cc(C=NN[CH]CCn2nccc2)c[nH]1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
120.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
319.32 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.621
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 · 22414401