Molecule card · MolClass #10277
2970793
2970793: 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
- 2970793HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10277
- InChIKey
- XMJAYOZOYVQYFU-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C(=O)NCCCn1ccnc1)sc2c3ccccc3
- Standard InChI
- InChI=1S/C18H19N3OS/c1-14-12-16(23-17(14)15-6-3-2-4-7-15)18(22)20-8-5-10-21-11-9-19-13-21/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,20,22)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]c2sc(cc2)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.649
- 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 · 2970793