Molecule card · MolClass #31019
14719123
14719123: 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
- 14719123Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31019
- InChIKey
- BQVHJQPCNMOJBF-UHFFFAOYSA-N
- Canonical SMILES
- c5cc(c1nc(ncc1c3nnnn3(c2ccc(cc2)Cl))c4ccncc4)sc5
- Standard InChI
- InChI=1S/C20H12ClN7S/c21-14-3-5-15(6-4-14)28-20(25-26-27-28)16-12-23-19(13-7-9-22-10-8-13)24-18(16)17-2-1-11-29-17/h1-12H
- Stored Murcko scaffold
- n1nc(-c2cnc(nc2-c3sccc3)-c4ccncc4)n(n1)-c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.876 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.926
- 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 · 14719123