Molecule card · MolClass #18139
1972769
1972769: 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
- 18139
- InChIKey
- JZEQGTJMRZCQRR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)C2Cc3ccccc3(OC2(=O)))c4ccc(cc4)S(=O)(=O)N6CCc5ccccc56
- Standard InChI
- InChI=1S/C27H19N3O5S2/c31-25(29-27-28-22(16-36-27)21-15-19-6-2-4-8-24(19)35-26(21)32)18-9-11-20(12-10-18)37(33,34)30-14-13-17-5-1-3-7-23(17)30/h1-12,15-16H,13-14H2,(H,28,29,31)
- Stored Murcko scaffold
- n1c(scc1C=2[CH]Oc3ccccc3C2)N[CH]c4ccc(SN5c6ccccc6CC5)cc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 529.59 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.068
- 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 · 1972769