Molecule card · MolClass #27122
85146235
85146235: 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
- 85146235Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27122
- InChIKey
- QTMQCIZVGZBCJM-UHFFFAOYSA-N
- Canonical SMILES
- CCn3cnc2c(NCCc1cccnc1)nc(C#N)nc23
- Standard InChI
- InChI=1S/C15H15N7/c1-2-22-10-19-13-14(20-12(8-16)21-15(13)22)18-7-5-11-4-3-6-17-9-11/h3-4,6,9-10H,2,5,7H2,1H3,(H,18,20,21)
- Stored Murcko scaffold
- n1cccc(c1)CCNc2ncnc3[nH]cnc32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.281
- 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 · 85146235