Molecule card · MolClass #17100
1654382
1654382: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 17100
- InChIKey
- HJKRDCAOKQDPES-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C1C(=O)C(C(=O)CC1(C)(C))C(=O)c2cc(C)no2
- Standard InChI
- InChI=1S/C15H17NO6/c1-7-5-9(22-16-7)12(18)10-8(17)6-15(2,3)11(13(10)19)14(20)21-4/h5,10-11H,6H2,1-4H3
- Stored Murcko scaffold
- n1oc(cc1)[CH]C2[CH]CCC[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.593
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1654382