Molecule card · MolClass #10246
2998536
2998536: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 2998536HSP90 PPI Inhibition · compound_name3713759Mitochondrial Fusion · compound_name
- MolClass ID
- 10246
- InChIKey
- WNWZXQSQLRVQOK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NC(=O)c3cc(C)n(CCCn2ccnc2)c3(C)
- Standard InChI
- InChI=1S/C20H24N4O3S/c1-15-5-7-18(8-6-15)28(26,27)22-20(25)19-13-16(2)24(17(19)3)11-4-10-23-12-9-21-14-23/h5-9,12-14H,4,10-11H2,1-3H3,(H,22,25)
- Stored Murcko scaffold
- n1ccn(c1)CCCn2ccc([CH]NSc3ccccc3)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
- 94.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.816
- 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 · 2998536
Mitochondrial Fusion
Dataset #19 · 3713759