Molecule card · MolClass #10940
659576
659576: 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
- 659576HSP90 PPI Inhibition · compound_name858230Mitochondrial Fusion · compound_name
- MolClass ID
- 10940
- InChIKey
- VMGJVBNJZQORNS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2noc(n2)c4cccc3ccccc34
- Standard InChI
- InChI=1S/C18H12N2O/c1-2-8-14(9-3-1)17-19-18(21-20-17)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)-c3cccc4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.37
- 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 · 659576
Mitochondrial Fusion
Dataset #19 · 858230