Structure of molecule 32790

Molecule card · MolClass #32790

865792

865792: 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
865792Antifungal Pump Inhibitors · compound_name
865792Mitochondrial Fusion · compound_name
MolClass ID
32790
InChIKey
OJUDIJXBZSAGOX-CTXDPNEZSA-N
Canonical SMILES
Cc2c(c1ccccc1n2(C))C5N3CC4(C)(CN5(CC(C)(C3)C4(=O)))
Standard InChI
InChI=1S/C20H25N3O/c1-13-16(14-7-5-6-8-15(14)21(13)4)17-22-9-19(2)10-23(17)12-20(3,11-22)18(19)24/h5-8,17H,9-12H2,1-4H3/t17?,19-,20+
Stored Murcko scaffold
c1ccc2c(c1)[nH]cc2C3N4CC5[CH]C(C4)CN3C5

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
28.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
323.433 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.661
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 · 865792

  • Mitochondrial Fusion

    Dataset #19 · 865792