Molecule card · MolClass #35000

17511781

17511781: 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: 17511781Antifungal Pump Inhibitors · compound_name
17511781Mitochondrial Fusion · compound_name
MolClass ID: 35000
InChIKey: AUFXLGAHNYXCPW-UHFFFAOYSA-O
Canonical SMILES: CCCCCCCCCCCCCCCC[n+]1ccc(cc1)C=NO
Standard InChI: InChI=1S/C22H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-19-16-22(17-20-24)21-23-25/h16-17,19-21H,2-15,18H2,1H3/p+1
Stored Murcko scaffold: c1cc[nH+]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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.358; 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 · 17511781
Mitochondrial Fusion
Dataset #19 · 17511781