Molecule card · MolClass #12668
1915064
1915064: 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
- 7976328Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 12668
- InChIKey
- AIZYMMAATPBKQJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)n4c1ccccc1c3c4(c2ccccc2n3(C))
- Standard InChI
- InChI=1S/C17H14N2O/c1-11(20)19-15-10-6-4-8-13(15)16-17(19)12-7-3-5-9-14(12)18(16)2/h3-10H,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3c4ccccc4[nH]c23
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
- 1
- 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
- 26.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.7
- 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 · 1915064
Antifungal Pump Inhibitors
Dataset #18 · 7976328