Molecule card · MolClass #13115
1464216
1464216: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14744686Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 13115
- InChIKey
- BMOFDWJMFBXXDG-UHFFFAOYSA-N
- Canonical SMILES
- NC2C4CCN(C1CCCCC1)C4(Nc3ccc(cc23)Br)
- Standard InChI
- InChI=1S/C17H20BrN3/c18-11-6-7-15-14(10-11)16(19)13-8-9-21(17(13)20-15)12-4-2-1-3-5-12/h6-7,10,12H,1-5,8-9H2,(H2,19,20)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1N(CC3)C4CCCCC4
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.
- 1554243#13227
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.15
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1464216
Antifungal Pump Inhibitors
Dataset #18 · 14744686