Molecule card · MolClass #15577
1357459
1357459: 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
- 15577
- InChIKey
- MPDLVRORXKKUPH-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(c2ccccc2(N1))Sc3nnc(N)s3
- Standard InChI
- InChI=1S/C12H10N4S2/c1-7-6-10(17-12-16-15-11(13)18-12)8-4-2-3-5-9(8)14-7/h2-6H,1H3,(H2,13,15)
- Stored Murcko scaffold
- n1nc(sc1)Sc2ccnc3ccccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.3
- 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 · 1357459