Structure of molecule 30517

Molecule card · MolClass #30517

22405007

22405007: 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
22405007Antifungal Pump Inhibitors · compound_name
22405007Mitochondrial Fusion · compound_name
MolClass ID
30517
InChIKey
MABYJMBBOLWQDW-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc(C[n+]1cccc(c1)c2ccccc2)c(C)c3
Standard InChI
InChI=1S/C20H20N/c1-16-10-11-19(17(2)13-16)14-21-12-6-9-20(15-21)18-7-4-3-5-8-18/h3-13,15H,14H2,1-2H3/q+1
Stored Murcko scaffold
c1ccc(cc1)-c2ccc[n+](c2)Cc3ccccc3

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
3.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
274.38 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.754
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 · 22405007

  • Mitochondrial Fusion

    Dataset #19 · 22405007