Molecule card · MolClass #16218
3122877
3122877: 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
- 16218
- InChIKey
- CAFHAGOGNTYAJD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)c1C(=O)N(N)C(Nc1s2)SCC(=O)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C18H16BrN3O4S2/c1-3-26-17(25)14-9(2)13-15(28-14)21-18(22(20)16(13)24)27-8-12(23)10-4-6-11(19)7-5-10/h4-7H,3,8,20H2,1-2H3
- Stored Murcko scaffold
- N1=C(SC[CH]c2ccccc2)N[CH]c3ccsc13
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 482.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.266
- 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 · 3122877