Molecule card · MolClass #30180

864694

864694: 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: 864694Antifungal Pump Inhibitors · compound_name
MolClass ID: 30180
InChIKey: OEMLCZRQEJOVSV-ZXFUBFMLSA-N
Canonical SMILES: COc1ccc(cc1C4N2CC3(C)(CN4(CC(C)(C2)C3(=O))))Br
Standard InChI: InChI=1S/C17H21BrN2O2/c1-16-7-19-9-17(2,15(16)21)10-20(8-16)14(19)12-6-11(18)4-5-13(12)22-3/h4-6,14H,7-10H2,1-3H3/t14?,16-,17+
Stored Murcko scaffold: c1ccc(cc1)C2N3CC4[CH]C(C3)CN2C4

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.

4240975#26857
4249842#38951
7969216#40266
7968553#40433
865846#40730
7977563#44194
4241244#48659

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.265 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.726; 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 · 864694