Molecule card · MolClass #30818

847999

847999: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 847999Antifungal Pump Inhibitors · compound_name
MolClass ID: 30818
InChIKey: BWXIMBKIVFMARG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2c(c1)N3CCN=C3(N2(C))
Standard InChI: InChI=1S/C11H13N3O/c1-13-9-4-3-8(15-2)7-10(9)14-6-5-12-11(13)14/h3-4,7H,5-6H2,1-2H3
Stored Murcko scaffold: N1=C2Nc3ccccc3N2CC1

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.

14727472#42123
14723568#43529
24808408#45877
850831#48501

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 28.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 203.241 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.263; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 847999