Molecule card · MolClass #29453
49734307
49734307: 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
- 49734307Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29453
- InChIKey
- YJODZNBXJMNBCV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cn(CC2CCCCC2)nn3
- Standard InChI
- InChI=1S/C16H21N3O/c1-20-15-9-7-14(8-10-15)16-12-19(18-17-16)11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3
- Stored Murcko scaffold
- n1nn(cc1-c2ccccc2)CC3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.273
- 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 · 49734307