Molecule card · MolClass #10247
2998496
2998496: 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
- 2998496HSP90 PPI Inhibition · compound_name3713652Mitochondrial Fusion · compound_name
- MolClass ID
- 10247
- InChIKey
- MDNDDGAMPQNOTB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C2CCC(C)CC2(OC(=O)COC(=O)c1cccn1(C))
- Standard InChI
- InChI=1S/C18H27NO4/c1-12(2)14-8-7-13(3)10-16(14)23-17(20)11-22-18(21)15-6-5-9-19(15)4/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3
- Stored Murcko scaffold
- O([CH]c1ccc[nH]1)C[CH]OC2CCCCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.485
- 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 · 2998496
Mitochondrial Fusion
Dataset #19 · 3713652