Molecule card · MolClass #35217
17386100
17386100: 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
- 17386100Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35217
- InChIKey
- KAMPJJBCFMYXJZ-REZTVBANSA-N
- Canonical SMILES
- Oc3c(C=Nc2nc1CCCCc1s2)cc(cc3Br)Br
- Standard InChI
- InChI=1S/C14H12Br2N2OS/c15-9-5-8(13(19)10(16)6-9)7-17-14-18-11-3-1-2-4-12(11)20-14/h5-7,19H,1-4H2/b17-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2nc3c(s2)CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.132 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.685
- 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 · 17386100