Molecule card · MolClass #32912
4249338
4249338: 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
- 4249338Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32912
- InChIKey
- QRXATNXWXUVPJZ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)nc(NCCN2CCN(CC2)c3cccc(c3)Cl)c5nncn45
- Standard InChI
- InChI=1S/C21H22ClN7/c22-16-4-3-5-17(14-16)28-12-10-27(11-13-28)9-8-23-20-21-26-24-15-29(21)19-7-2-1-6-18(19)25-20/h1-7,14-15H,8-13H2,(H,23,25)
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2c1)NCCN4CCN(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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.9 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.132
- 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 · 4249338