Molecule card · MolClass #35415
4251480
4251480: 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
- 4251480Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35415
- InChIKey
- BOLRZMFCMDFVNA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc4c(c1)C2CN(C)CCC2N4(C(=O)c3ccc(o3)Br)
- Standard InChI
- InChI=1S/C18H19BrN2O2/c1-11-3-4-14-12(9-11)13-10-20(2)8-7-15(13)21(14)18(22)16-5-6-17(19)23-16/h3-6,9,13,15H,7-8,10H2,1-2H3
- Stored Murcko scaffold
- o1cccc1[CH]N2c3ccccc3C4CNCCC24
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.834
- 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 · 4251480