Molecule card · MolClass #10583
1017311
1017311: 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
- 1017311HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10583
- InChIKey
- FTMWZVAKZUMZAU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)N2CCN(CC2)c3ccc(cc3)NCc4ccc5OCOc5(c4)
- Standard InChI
- InChI=1S/C25H25N3O3/c29-25(20-4-2-1-3-5-20)28-14-12-27(13-15-28)22-9-7-21(8-10-22)26-17-19-6-11-23-24(16-19)31-18-30-23/h1-11,16,26H,12-15,17-18H2
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CNc3ccc(cc3)N4CCN([CH]c5ccccc5)CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.345
- 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 · 1017311