Structure of molecule 31360

Molecule card · MolClass #31360

56422429

56422429: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
56422429Antifungal Pump Inhibitors · compound_name
855548Mitochondrial Fusion · compound_name
MolClass ID
31360
InChIKey
XGGHHHBGPSNXFE-ZSHCYNCHSA-N
Canonical SMILES
CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)(C)
Standard InChI
InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16+
Stored Murcko scaffold
C1CC2CCC(C1)[NH2+]2

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
282.442 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.848
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 · 56422429

  • Mitochondrial Fusion

    Dataset #19 · 855548