Molecule card · MolClass #31173
49674766
49674766: 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
- 49674766Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31173
- InChIKey
- KKNOBEZTPNUMKM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CCC2CC=CC(O2)c3cc4ccccc4(o3)
- Standard InChI
- InChI=1S/C21H20O2/c1-2-7-16(8-3-1)13-14-18-10-6-12-20(22-18)21-15-17-9-4-5-11-19(17)23-21/h1-9,11-12,15,18,20H,10,13-14H2
- Stored Murcko scaffold
- o1c2ccccc2cc1C3OC(CC=C3)CCc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.459
- 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 · 49674766