Molecule card · MolClass #33424
49721328
49721328: 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
- 49721328Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33424
- InChIKey
- GANDASARPSYVPU-UHFFFAOYSA-N
- Canonical SMILES
- COC1CCCN(C1)Cc3c(nc2ccc(cn23)Cl)C(=O)N4CCc5ccccc5(C4)
- Standard InChI
- InChI=1S/C24H27ClN4O2/c1-31-20-7-4-11-27(15-20)16-21-23(26-22-9-8-19(25)14-29(21)22)24(30)28-12-10-17-5-2-3-6-18(17)13-28/h2-3,5-6,8-9,14,20H,4,7,10-13,15-16H2,1H3
- Stored Murcko scaffold
- n1c([CH]N2Cc3ccccc3CC2)c(n4ccccc14)CN5CCCCC5
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
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.951 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.851
- 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 · 49721328