Molecule card · MolClass #27983

4255661

4255661: 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: 4255661Antifungal Pump Inhibitors · compound_name
MolClass ID: 27983
InChIKey: BEBJWWDBFPBXOM-UBSSTWLLSA-N
Canonical SMILES: COc1cccc(c1)C(O)=CC=Nc2cc(C)ccc2(O)
Standard InChI: InChI=1S/C17H17NO3/c1-12-6-7-17(20)15(10-12)18-9-8-16(19)13-4-3-5-14(11-13)21-2/h3-11,19-20H,1-2H3/b16-8-,18-9+
Stored Murcko scaffold: N(=CC=Cc1ccccc1)c2ccccc2

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.

4255471#31341
17412671#31905
17412711#48790
7973800#51971

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.513; 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 · 4255661