Molecule card · MolClass #15487
1253956
1253956: 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
- 15487
- InChIKey
- MQLQWXMPPLTVJI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(C)c2c(NCC(OCC)OCC)nc(Cc1ccccc1)nc2s3
- Standard InChI
- InChI=1S/C23H29N3O4S/c1-5-28-18(29-6-2)14-24-21-19-15(4)20(23(27)30-7-3)31-22(19)26-17(25-21)13-16-11-9-8-10-12-16/h8-12,18H,5-7,13-14H2,1-4H3,(H,24,25,26)
- Stored Murcko scaffold
- n1cc2ccsc2nc1Cc3ccccc3
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.
- 17385952#46016
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.561 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.46
- 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 · 1253956