Molecule card · MolClass #17916
1461781
1461781: 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
- 17916
- InChIKey
- ZBZZGJPDANZGGV-UHFFFAOYSA-N
- Canonical SMILES
- CC4C(C=O)C(=O)Oc1c4(cc2CCCN3CCCc1c23)
- Standard InChI
- InChI=1S/C17H17NO3/c1-10-13-8-11-4-2-6-18-7-3-5-12(15(11)18)16(13)21-17(20)14(10)9-19/h8-9H,2-7H2,1H3
- Stored Murcko scaffold
- O1[CH]C=Cc2cc3c4c(c12)CCCN4CCC3
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.
- 58336-35-9#3149
- 41267-76-9#5363
- 55804-66-5#6374
- 7973815#38590
- 14730728#39505
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.723
- 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 · 1461781