Molecule card · MolClass #27324
49666898
49666898: 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
- 49666898Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27324
- InChIKey
- ZCEXTPQHUUJXGV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N4CC(O)Cn3c4(nc2c3(C(=O)N(C)C(=O)N2(C)))
- Standard InChI
- InChI=1S/C17H19N5O3/c1-10-4-6-11(7-5-10)21-8-12(23)9-22-13-14(18-16(21)22)19(2)17(25)20(3)15(13)24/h4-7,12,23H,8-9H2,1-3H3
- Stored Murcko scaffold
- n1cnc2nc3N(c4ccccc4)CCCn3c2c1
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.
- 7970811#46501
- 7970980#46663
- CCc1ccc(cc1)N1CC(O)Cn2c1nc1N(C)C(=O)N(C)C(=O)c21#151185
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.819
- 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 · 49666898