Molecule card · MolClass #29033
24780221
24780221: 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
- 24780221Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29033
- InChIKey
- QJDSGPARLBCLON-UHFFFAOYSA-N
- Canonical SMILES
- CCn2ccnc2(CN1CCN(CC(C)C)C(CCO)C1)
- Standard InChI
- InChI=1S/C16H30N4O/c1-4-19-7-6-17-16(19)13-18-8-9-20(11-14(2)3)15(12-18)5-10-21/h6-7,14-15,21H,4-5,8-13H2,1-3H3
- Stored Murcko scaffold
- n1cc[nH]c1CN2CCNCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.857
- 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 · 24780221