Molecule card · MolClass #29117
22413683
22413683: 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
- 22413683Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29117
- InChIKey
- JIWSNKGVMRFRBY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cnc2c(CCC2(C#N)(C#N))c3
- Standard InChI
- InChI=1S/C17H13N3O/c1-21-15-4-2-12(3-5-15)14-8-13-6-7-17(10-18,11-19)16(13)20-9-14/h2-5,8-9H,6-7H2,1H3
- Stored Murcko scaffold
- n1cc(cc2c1CCC2)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.193
- 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 · 22413683