Molecule card · MolClass #33417
49721488
49721488: 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
- 49721488Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33417
- InChIKey
- GUSOPBWKDHVMON-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN3C(=O)c1cccn1c2cccnc23)N4CCN(CC4)c5cccc(c5)Cl
- Standard InChI
- InChI=1S/C23H22ClN5O2/c24-17-4-1-5-18(16-17)26-12-14-27(15-13-26)21(30)8-11-29-22-19(6-2-9-25-22)28-10-3-7-20(28)23(29)31/h1-7,9-10,16H,8,11-15H2
- Stored Murcko scaffold
- n1cccc-2c1N([CH]c3cccn32)CC[CH]N4CCN(c5ccccc5)CC4
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
- 6
- 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
- 61.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.907 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.285
- 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 · 49721488