Molecule card · MolClass #28218
14729176
14729176: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14729176Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28218
- InChIKey
- VFOLLJDHPQGEIX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn2cc(nc2(c1))c3cnoc3(C)
- Standard InChI
- InChI=1S/C12H11N3O/c1-8-3-4-15-7-11(14-12(15)5-8)10-6-13-16-9(10)2/h3-7H,1-2H3
- Stored Murcko scaffold
- n1occ(c1)-c2nc3ccccn3c2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 43.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.65
- 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 · 14729176