Molecule card · MolClass #30302
49825334
49825334: 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
- 49825334Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30302
- InChIKey
- JZZZTLQFWXYRLT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N2CCN(C(C)C2)C(=O)c4cn(CC3CCCCC3)nn4
- Standard InChI
- InChI=1S/C22H31N5O/c1-17-8-10-20(11-9-17)25-12-13-27(18(2)14-25)22(28)21-16-26(24-23-21)15-19-6-4-3-5-7-19/h8-11,16,18-19H,3-7,12-15H2,1-2H3
- Stored Murcko scaffold
- n1nn(cc1[CH]N2CCN(c3ccccc3)CC2)CC4CCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.793
- 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 · 49825334