Molecule card · MolClass #33249
4250913
4250913: 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
- 4250913Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33249
- InChIKey
- IMFKINWQIXWLEO-GZTJUZNOSA-N
- Canonical SMILES
- CN(C)C=NCCn2c(nc1c2(C(=O)N(C)C(=O)N1(C)))N3CCOCC3
- Standard InChI
- InChI=1S/C16H25N7O3/c1-19(2)11-17-5-6-23-12-13(20(3)16(25)21(4)14(12)24)18-15(23)22-7-9-26-10-8-22/h11H,5-10H2,1-4H3/b17-11+
- Stored Murcko scaffold
- n1cnc2nc([nH]c2c1)N3CCOCC3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.565
- 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 · 4250913