Molecule card · MolClass #10985
654330
654330: 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
- 654330HSP90 PPI Inhibition · compound_name851737Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 10985
- InChIKey
- MGGAFSYXLMNOHY-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccnc3(NCc1ccc(O)c2ncccc12)
- Standard InChI
- InChI=1S/C16H15N3O/c1-11-4-2-9-18-16(11)19-10-12-6-7-14(20)15-13(12)5-3-8-17-15/h2-9,20H,10H2,1H3,(H,18,19)
- Stored Murcko scaffold
- n1ccccc1NCc2cccc3ncccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.777
- 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.
HSP90 PPI Inhibition
Dataset #9 · 654330
Antifungal Pump Inhibitors
Dataset #18 · 851737