Structure of molecule 26788

Molecule card · MolClass #26788

24780938

24780938: 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
24780938Antifungal Pump Inhibitors · compound_name
24780938Mitochondrial Fusion · compound_name
MolClass ID
26788
InChIKey
AMTHKVRAVJJVJT-UHFFFAOYSA-N
Canonical SMILES
CC12(CCC(C[N+](C)(C)C1)C2(C)(C))
Standard InChI
InChI=1S/C12H24N/c1-11(2)10-6-7-12(11,3)9-13(4,5)8-10/h10H,6-9H2,1-5H3/q+1
Stored Murcko scaffold
C1CC2C[NH2+]CC1C2

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
0
CDK 2.12 · 2026-08-19
Topological polar surface area
0 Ų
CDK 2.12 · 2026-08-19
Molecular weight
182.326 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.499
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 · 24780938

  • Mitochondrial Fusion

    Dataset #19 · 24780938