Molecule card · MolClass #27169
22405131
22405131: 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
- 22405131Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27169
- InChIKey
- SCNBXBVQMMOJOR-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CN=CN=CN1c2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C10H7Cl2N3O/c11-7-1-2-9(8(12)3-7)15-6-14-5-13-4-10(15)16/h1-3,5-6H,4H2
- Stored Murcko scaffold
- N=1C=NC[CH]N(C1)c2ccccc2
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
- 4
- 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
- 45.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.088 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.035
- 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 · 22405131