Structure of molecule 33866

Molecule card · MolClass #33866

4257100

4257100: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
4257100Antifungal Pump Inhibitors · compound_name
4257100Mitochondrial Fusion · compound_name
MolClass ID
33866
InChIKey
JRLXFBNZRDUMBO-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(OC)c(c1)NC(=O)C2CC(=O)n3ncnc3(N2)
Standard InChI
InChI=1S/C14H15N5O4/c1-22-8-3-4-11(23-2)9(5-8)17-13(21)10-6-12(20)19-14(18-10)15-7-16-19/h3-5,7,10H,6H2,1-2H3,(H,17,21)(H,15,16,18)
Stored Murcko scaffold
n1cnn2[CH]CC([CH]Nc3ccccc3)Nc12

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
107.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.301 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.013
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 · 4257100

  • Mitochondrial Fusion

    Dataset #19 · 4257100