Molecule card · MolClass #34397

49664925

49664925: 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: 49664925Antifungal Pump Inhibitors · compound_name
MolClass ID: 34397
InChIKey: UFFSSWFJZSCGMP-UHFFFAOYSA-O
Canonical SMILES: C[n+]2c3ccccc3(nc1ccc(cc12)NCCO)
Standard InChI: InChI=1S/C15H15N3O/c1-18-14-5-3-2-4-12(14)17-13-7-6-11(10-15(13)18)16-8-9-19/h2-7,10,19H,8-9H2,1H3/p+1
Stored Murcko scaffold: n1c2ccccc2[nH+]c3ccccc13

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.

10510-77-7#8969
299-11-6#9000
49647052#34412

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.984; 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 · 49664925