Molecule card · MolClass #33750
3717559
3717559: 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
- 3717559Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33750
- InChIKey
- DTPUVDBCJFYUDK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1Br)NC(=O)CN2N=C3CCCCC3(=CC2(=O))
- Standard InChI
- InChI=1S/C17H18BrN3O2/c1-11-8-13(6-7-14(11)18)19-16(22)10-21-17(23)9-12-4-2-3-5-15(12)20-21/h6-9H,2-5,10H2,1H3,(H,19,22)
- Stored Murcko scaffold
- N1=C2C(=C[CH]N1C[CH]Nc3ccccc3)CCCC2
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
- 5
- 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
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 3717559