Molecule card · MolClass #14684
1502013
1502013: 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
- 14684
- InChIKey
- VUWZMBYBBRCWQF-UHFFFAOYSA-N
- Canonical SMILES
- C1CCc2c(CC1)sc5c2c3nnnn3c4nnnn45
- Standard InChI
- InChI=1S/C11H10N8S/c1-2-4-6-7(5-3-1)20-10-8(6)9-12-14-16-18(9)11-13-15-17-19(10)11/h1-5H2
- Stored Murcko scaffold
- n1nc2-c3c(sc4c3CCCCC4)-n5nnnc5-n2n1
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.859
- 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 · 1502013