Molecule card · MolClass #30972
852264
852264: 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
- 852264Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30972
- InChIKey
- WMLPZOLFWQVHTD-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc3C(=O)c1c(cnn1(C))N(C)c23
- Standard InChI
- InChI=1S/C13H13N3O2/c1-15-9-7-14-16(2)12(9)13(17)8-5-4-6-10(18-3)11(8)15/h4-7H,1-3H3
- Stored Murcko scaffold
- n1cc2Nc3ccccc3[CH]c2[nH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.18
- 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 · 852264