Molecule card · MolClass #29093
4261208
4261208: 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
- 4261208Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29093
- InChIKey
- OYIAMBODMBMDGO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2nn(nc2(cc1(N)))c4cccc3ccccc34
- Standard InChI
- InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2nn1-c3cccc4ccccc43
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.871
- 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 · 4261208