Molecule card · MolClass #28550
858031
858031: 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
- 858031Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28550
- InChIKey
- YZPJUVSKXVLDHD-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc2NC(C)(C)C=C(C)c2(c1)
- Standard InChI
- InChI=1S/C14H19N/c1-5-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
- Stored Murcko scaffold
- c1ccc2NCC=Cc2c1
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.
- Ethoxyquin#1846
- 147-47-7#4463
- 24809928#28594
- 845454#37574
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.887
- 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 · 858031