Structure of molecule 27335

Molecule card · MolClass #27335

22413636

22413636: 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
22413636Antifungal Pump Inhibitors · compound_name
22413636Mitochondrial Fusion · compound_name
MolClass ID
27335
InChIKey
CGTOAJWVPYVTAM-UHFFFAOYSA-N
Canonical SMILES
CC(C)c1ccc(cc1)C2N3CCCN23
Standard InChI
InChI=1S/C13H18N2/c1-10(2)11-4-6-12(7-5-11)13-14-8-3-9-15(13)14/h4-7,10,13H,3,8-9H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C2N3N2CCC3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
6.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
202.296 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.687
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 · 22413636

  • Mitochondrial Fusion

    Dataset #19 · 22413636