Molecule card · MolClass #31810
14732175
14732175: 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
- 14732175Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31810
- InChIKey
- DVJPLNBIBGQAAK-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCNc2nc(c1ccccc1)c3COC(C)(C)Cc3(c2(C#N))
- Standard InChI
- InChI=1S/C23H30N4O/c1-5-27(6-2)13-12-25-22-19(15-24)18-14-23(3,4)28-16-20(18)21(26-22)17-10-8-7-9-11-17/h7-11H,5-6,12-14,16H2,1-4H3,(H,25,26)
- Stored Murcko scaffold
- n1ccc2c(c1-c3ccccc3)COCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.026
- 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 · 14732175