Molecule card · MolClass #33211
49737260
49737260: 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
- 49737260Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33211
- InChIKey
- XTRACISFIYRKBX-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)(C(=O)Nc1ccc(cc1)OC)N(C)C(=O)Cn2nnnc2(N)
- Standard InChI
- InChI=1S/C16H23N7O3/c1-5-16(2,14(25)18-11-6-8-12(26-4)9-7-11)22(3)13(24)10-23-15(17)19-20-21-23/h6-9H,5,10H2,1-4H3,(H,18,25)(H2,17,19,21)
- Stored Murcko scaffold
- n1ncn(n1)C[CH][N]C[CH]Nc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.846
- 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 · 49737260