Molecule card · MolClass #33883

858573

858573: 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: 858573Antifungal Pump Inhibitors · compound_name
858573Mitochondrial Fusion · compound_name
MolClass ID: 33883
InChIKey: BCGIQAFZBGYUFU-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1C(=O)N3CCCC3(C#N)(c2ccccc2)
Standard InChI: InChI=1S/C19H18N2O2/c1-23-17-11-6-5-10-16(17)18(22)21-13-7-12-19(21,14-20)15-8-3-2-4-9-15/h2-6,8-11H,7,12-13H2,1H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCCC2c3ccccc3

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.

24809808#33819
14724222#41410
24808979#42721

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.149; 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 · 858573
Mitochondrial Fusion
Dataset #19 · 858573