Molecule card · MolClass #10001
3243321
3243321: 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
- 3243321HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10001
- InChIKey
- ICVYJFGEDQPWBP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)c(C(=O)NCc1ccccn1)c(C)n2(CC)
- Standard InChI
- InChI=1S/C18H23N3O3/c1-5-21-13(4)15(12(3)16(21)18(23)24-6-2)17(22)20-11-14-9-7-8-10-19-14/h7-10H,5-6,11H2,1-4H3,(H,20,22)
- Stored Murcko scaffold
- n1ccccc1CN[CH]c2cc[nH]c2
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
- 5
- 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
- 73.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.205
- 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 · 3243321