Molecule card · MolClass #26926

22405169

22405169: 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: 22405169Antifungal Pump Inhibitors · compound_name
22405169Mitochondrial Fusion · compound_name
MolClass ID: 26926
InChIKey: UIMQZAVFCDNWAF-UHFFFAOYSA-N
Canonical SMILES: CC1CCCN(C1)C(=O)C2C(C=C(Cl)Cl)C2(C)(C)
Standard InChI: InChI=1S/C14H21Cl2NO/c1-9-5-4-6-17(8-9)13(18)12-10(7-11(15)16)14(12,2)3/h7,9-10,12H,4-6,8H2,1-3H3
Stored Murcko scaffold: [CH](N1CCCCC1)C2CC2

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.

No other molecules currently have this stored scaffold.

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.229 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.711; 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 · 22405169
Mitochondrial Fusion
Dataset #19 · 22405169