Molecule card · MolClass #30240
14742605
14742605: 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
- 14742605Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30240
- InChIKey
- YGCYWUNZOBNWJZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2cc(NCC1CCCO1)n3c4ccccc4(nc3(c2(C#N)))
- Standard InChI
- InChI=1S/C20H22N4O/c1-13(2)15-10-19(22-12-14-6-5-9-25-14)24-18-8-4-3-7-17(18)23-20(24)16(15)11-21/h3-4,7-8,10,13-14,22H,5-6,9,12H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1cccc3NCC4OCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.143
- 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 · 14742605