Molecule card · MolClass #12922
1190958
1190958: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24802911Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 12922
- InChIKey
- JWWQHMUSBJSOKZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=O)N2CCCC(O)C2(N1)
- Standard InChI
- InChI=1S/C9H8N2O2/c1-6-5-8(13)11-4-2-3-7(12)9(11)10-6/h2-5,12H,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2C=CC=CC12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 176.172 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.717
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1190958
Antifungal Pump Inhibitors
Dataset #18 · 24802911