Molecule card · MolClass #10306
2931168
2931168: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 2931168HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10306
- InChIKey
- VICNARNGBITPFN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2ccccc2(C(=O)NCCCn1ccnc1)
- Standard InChI
- InChI=1S/C15H19N3O2/c1-2-20-14-7-4-3-6-13(14)15(19)17-8-5-10-18-11-9-16-12-18/h3-4,6-7,9,11-12H,2,5,8,10H2,1H3,(H,17,19)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.179
- 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 · 2931168