Molecule card · MolClass #35222
16952545
16952545: 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
- 16952545Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35222
- InChIKey
- CDDDCSOTWFFMEL-UHFFFAOYSA-N
- Canonical SMILES
- CC4Cc1ccccc1N4(CC(=O)Nc2ccc3OCOc3(c2))
- Standard InChI
- InChI=1S/C18H18N2O3/c1-12-8-13-4-2-3-5-15(13)20(12)10-18(21)19-14-6-7-16-17(9-14)23-11-22-16/h2-7,9,12H,8,10-11H2,1H3,(H,19,21)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)N[CH]CN3c4ccccc4CC3
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
- 3
- 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
- 50.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.884
- 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 · 16952545