Molecule card · MolClass #27254

47197690

47197690: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 47197690Antifungal Pump Inhibitors · compound_name
MolClass ID: 27254
InChIKey: YQNDNHKEHPHOLZ-UHFFFAOYSA-N
Canonical SMILES: CC#CC(=O)NC1CCCN(C1)C2Cc3ccccc3(C2)
Standard InChI: InChI=1S/C18H22N2O/c1-2-6-18(21)19-16-9-5-10-20(13-16)17-11-14-7-3-4-8-15(14)12-17/h3-4,7-8,16-17H,5,9-13H2,1H3,(H,19,21)
Stored Murcko scaffold: c1ccc2c(c1)CC(N3CCCCC3)C2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.731; 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 · 47197690