Molecule card · MolClass #11073
648935
648935: 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
- 648935HSP90 PPI Inhibition · compound_name846543Mitochondrial Fusion · compound_name
- MolClass ID
- 11073
- InChIKey
- CFQDHJAYMGIKSH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(c1nnnn1C(C)(C)C)N(Cc2ccccc2)Cc3cccs3
- Standard InChI
- InChI=1S/C21H29N5S/c1-16(2)19(20-22-23-24-26(20)21(3,4)5)25(15-18-12-9-13-27-18)14-17-10-7-6-8-11-17/h6-13,16,19H,14-15H2,1-5H3
- Stored Murcko scaffold
- n1n[nH]c(n1)CN(Cc2sccc2)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.555 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.934
- 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 · 648935
Mitochondrial Fusion
Dataset #19 · 846543