Molecule card · MolClass #35018
17510067
17510067: 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
- 17510067Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35018
- InChIKey
- HYLYUCPTOWEMDB-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc(C(=O)ON=C(N)c1ccncc1)c2(OC)
- Standard InChI
- InChI=1S/C15H15N3O4/c1-20-12-5-3-4-11(13(12)21-2)15(19)22-18-14(16)10-6-8-17-9-7-10/h3-9H,1-2H3,(H2,16,18)
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=Cc2ccncc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.961
- 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 · 17510067