Molecule card · MolClass #25760
849291
849291: 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
- 849291Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25760
- InChIKey
- MVFIEUFRENOXDE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)nc3c1c(O)nn3(C2CC(C)N(C)CC2(C))
- Standard InChI
- InChI=1S/C15H22N4O2/c1-8-5-12(20)16-14-13(8)15(21)17-19(14)11-6-10(3)18(4)7-9(11)2/h5,9-11H,6-7H2,1-4H3,(H,16,20)(H,17,21)
- Stored Murcko scaffold
- n1cccc2cnn(c12)C3CCNCC3
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.
- 862596#35766
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.26
- 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 · 849291