Structure of molecule 31510

Molecule card · MolClass #31510

24811046

24811046: 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
24811046Antifungal Pump Inhibitors · compound_name
24811046Mitochondrial Fusion · compound_name
MolClass ID
31510
InChIKey
KKLLLQLJMDZNJY-UHFFFAOYSA-N
Canonical SMILES
C=CCC(C=C)[N+]1(CCCCC1)CC(=O)OC
Standard InChI
InChI=1S/C14H24NO2/c1-4-9-13(5-2)15(12-14(16)17-3)10-7-6-8-11-15/h4-5,13H,1-2,6-12H2,3H3/q+1
Stored Murcko scaffold
C1CC[NH2+]CC1

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
26.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
238.346 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.141
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 · 24811046

  • Mitochondrial Fusion

    Dataset #19 · 24811046