Molecule card · MolClass #16106
1288991
1288991: 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
- 16106
- InChIKey
- GIGQMJQDQGIONU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3c1CCCCCc1sc3(NC(=O)C2CNCCN2)
- Standard InChI
- InChI=1S/C16H17N3O3S/c1-22-16(21)13-10-5-3-2-4-6-12(10)23-15(13)19-14(20)11-9-17-7-8-18-11/h7-9H,2-6H2,1H3,(H,19,20)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]Nc2sc3c(c2)CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.113
- 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 · 1288991