Molecule card · MolClass #13884
3187003
3187003: 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
- 13884
- InChIKey
- YDZFUUUYVXXXSL-IGKIAQTJSA-N
- Canonical SMILES
- NC(=O)C3(CCS(=O)(=O)c1ccccc1)(N=C(OC3(c2ccccc2(N=[N+]=[N-])))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C27H27N5O6S/c28-26(34)27(15-18-39(35,36)21-7-2-1-3-8-21)24(22-9-4-5-10-23(22)31-32-29)38-25(30-27)19-11-13-20(14-12-19)37-17-6-16-33/h1-5,7-14,24,33H,6,15-18H2,(H2,28,34)/t24-,27-/m0/s1
- Stored Murcko scaffold
- N1=C(OC(c2ccccc2)C1CCSc3ccccc3)c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 549.6 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.617
- 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 · 3187003