Molecule card · MolClass #14903
1969955
1969955: 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
- 14903
- InChIKey
- AZIKBWHBPHOFQJ-UHFFFAOYSA-N
- Canonical SMILES
- CC4CC(C(=O)NNC(=O)c2c1CCCC3(c1c(SC)s2)(SCCS3))C5CCCC45
- Standard InChI
- InChI=1S/C22H30N2O2S4/c1-12-11-16(14-6-3-5-13(12)14)19(25)23-24-20(26)18-15-7-4-8-22(28-9-10-29-22)17(15)21(27-2)30-18/h12-14,16H,3-11H2,1-2H3,(H,23,25)(H,24,26)
- Stored Murcko scaffold
- s1cc2c(c1[CH]NN[CH]C3CCC4CCCC34)CCCC52SCCS5
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 482.751 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.554
- 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 · 1969955