Molecule card · MolClass #29044
24823373
24823373: 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
- 24823373Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29044
- InChIKey
- OCCHXRIECTYXSN-VGOFMYFVSA-N
- Canonical SMILES
- CCOc1cc(ccc1(O))C=NNc2nc(O)nnc2(C)
- Standard InChI
- InChI=1S/C13H15N5O3/c1-3-21-11-6-9(4-5-10(11)19)7-14-17-12-8(2)16-18-13(20)15-12/h4-7,19H,3H2,1-2H3,(H2,15,17,18,20)/b14-7+
- Stored Murcko scaffold
- n1ncc(nc1)NN=Cc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.247
- 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 · 24823373