Structure of molecule 33916

Molecule card · MolClass #33916

7965114

7965114: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
7965114Antifungal Pump Inhibitors · compound_name
7965114Mitochondrial Fusion · compound_name
MolClass ID
33916
InChIKey
DJOXCZMIEMKRSO-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc4OCc2cnn(CC(=O)N(CCC#N)c1ccccc1)c2c4(c3)
Standard InChI
InChI=1S/C22H20N4O2/c1-16-8-9-20-19(12-16)22-17(15-28-20)13-24-26(22)14-21(27)25(11-5-10-23)18-6-3-2-4-7-18/h2-4,6-9,12-13H,5,11,14-15H2,1H3
Stored Murcko scaffold
[N]([CH]Cn1ncc2c1-c3ccccc3OC2)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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
71.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.198
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 · 7965114

  • Mitochondrial Fusion

    Dataset #19 · 7965114