Molecule card · MolClass #10207
3232795
3232795: 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
- 3232795HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10207
- InChIKey
- WUKDIOLZVMZGRP-UHFFFAOYSA-N
- Canonical SMILES
- Cn5cccc5(C(=O)N1CCC2(CC1)(CN(C2)c3cccc(c3)c4ccccc4))
- Standard InChI
- InChI=1S/C25H27N3O/c1-26-14-6-11-23(26)24(29)27-15-12-25(13-16-27)18-28(19-25)22-10-5-9-21(17-22)20-7-3-2-4-8-20/h2-11,14,17H,12-13,15-16,18-19H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)-c2cccc(c2)N3CC4(C3)CCN([CH]c5ccc[nH]5)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.264
- 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 · 3232795