Molecule card · MolClass #10502
1521358
1521358: 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
- 1521358HSP90 PPI Inhibition · compound_name4249858Mitochondrial Fusion · compound_name
- MolClass ID
- 10502
- InChIKey
- SWLRMOYLLOZQCB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2nnn(c2(CN1CCC(C)CC1))c3nonc3n4cccc4
- Standard InChI
- InChI=1S/C18H23N7O3/c1-3-27-18(26)15-14(12-23-10-6-13(2)7-11-23)25(22-19-15)17-16(20-28-21-17)24-8-4-5-9-24/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
- Stored Murcko scaffold
- n1nn(-c2nonc2-n3cccc3)c(c1)CN4CCCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.33
- 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 · 1521358
Mitochondrial Fusion
Dataset #19 · 4249858