Molecule card · MolClass #29455
26657536
26657536: 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
- 26657536Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29455
- InChIKey
- CBNVOALXDDPCQD-LICLKQGHSA-N
- Canonical SMILES
- c1ccc(cc1)c3cn(N=Cc2cccnc2)c(n3)S
- Standard InChI
- InChI=1S/C15H12N4S/c20-15-18-14(13-6-2-1-3-7-13)11-19(15)17-10-12-5-4-8-16-9-12/h1-11H,(H,18,20)/b17-10+
- Stored Murcko scaffold
- n1cccc(c1)C=Nn2cnc(c2)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.29
- 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 · 26657536