Molecule card · MolClass #10003
3243211
3243211: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3243211HSP90 PPI Inhibition · compound_name4249227Antifungal Pump Inhibitors · compound_name4249227Mitochondrial Fusion · compound_name
- MolClass ID
- 10003
- InChIKey
- HPWXXIQQCNGKLV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCC(CC1)NC(=O)CCc2nc(no2)C=3CCN(C)CC=3
- Standard InChI
- InChI=1S/C19H29N5O4/c1-3-27-19(26)24-12-8-15(9-13-24)20-16(25)4-5-17-21-18(22-28-17)14-6-10-23(2)11-7-14/h6,15H,3-5,7-13H2,1-2H3,(H,20,25)
- Stored Murcko scaffold
- n1oc(nc1C2=CCNCC2)CC[CH]NC3CC[N]CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.54
- 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 · 3243211
Antifungal Pump Inhibitors
Dataset #18 · 4249227
Mitochondrial Fusion
Dataset #19 · 4249227