Molecule card · MolClass #33595
17415006
17415006: 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
- 17415006Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33595
- InChIKey
- NAEJYBMFXRIYHX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C2CC(C)=NN2(C=O)
- Standard InChI
- InChI=1S/C13H16N2O3/c1-9-6-11(15(8-16)14-9)10-4-5-12(17-2)13(7-10)18-3/h4-5,7-8,11H,6H2,1-3H3
- Stored Murcko scaffold
- N=1[N]C(c2ccccc2)CC1
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.
- 17507091#38851
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.397
- 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 · 17415006