Molecule card · MolClass #29281
856038
856038: 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
- 856038Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29281
- InChIKey
- CKTKQIYIBIHXME-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccco1)C34(CN2CN(CN(C2)C3)C4)
- Standard InChI
- InChI=1S/C12H15N3O2/c16-11(10-2-1-3-17-10)12-4-13-7-14(5-12)9-15(6-12)8-13/h1-3H,4-9H2
- Stored Murcko scaffold
- o1cccc1[CH]C23CN4CN(CN(C4)C2)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.583
- 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 · 856038