Molecule card · MolClass #31637
17403094
17403094: 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
- 17403094Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31637
- InChIKey
- BWHCVFCKGLQHDM-UHFFFAOYSA-N
- Canonical SMILES
- C1CCn3c(C1)nnc3(c2ccc(c(c2)Cl)Cl)
- Standard InChI
- InChI=1S/C12H11Cl2N3/c13-9-5-4-8(7-10(9)14)12-16-15-11-3-1-2-6-17(11)12/h4-5,7H,1-3,6H2
- Stored Murcko scaffold
- n1nc2n(c1-c3ccccc3)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.142 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.898
- 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 · 17403094