Molecule card · MolClass #10968
656001
656001: 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
- 656001HSP90 PPI Inhibition · compound_name853344Mitochondrial Fusion · compound_name
- MolClass ID
- 10968
- InChIKey
- LPKNTXMKEYFBRX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)c2noc(n2)C3CCCN(C3)C(=O)c4ccc(F)cc4(F)
- Standard InChI
- InChI=1S/C23H23F2N3O2/c1-14(2)15-5-7-16(8-6-15)21-26-22(30-27-21)17-4-3-11-28(13-17)23(29)19-10-9-18(24)12-20(19)25/h5-10,12,14,17H,3-4,11,13H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)C3CN([CH]c4ccccc4)CCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.679
- 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 · 656001
Mitochondrial Fusion
Dataset #19 · 853344