Molecule card · MolClass #11095
647392
647392: 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
- 647392HSP90 PPI Inhibition · compound_name845056Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 11095
- InChIKey
- XMUOAVOTTRCNEM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)NC(c2ccncc2)C4CC=CC34
- Standard InChI
- InChI=1S/C17H16N2/c1-2-7-16-14(4-1)13-5-3-6-15(13)17(19-16)12-8-10-18-11-9-12/h1-5,7-11,13,15,17,19H,6H2
- Stored Murcko scaffold
- n1ccc(cc1)C2Nc3ccccc3C4C=CCC42
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.057
- 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 · 647392
Antifungal Pump Inhibitors
Dataset #18 · 845056