Molecule card · MolClass #24692
3856-0141
3856-0141: 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
- Imported compound names
- 3856-0141Compound aggregation · compound_name
- MolClass ID
- 24692
- InChIKey
- YWRSRLPSTQAZTM-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3c(N)nc1CCCCCc1c3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H17N3/c18-11-14-16(12-7-3-1-4-8-12)13-9-5-2-6-10-15(13)20-17(14)19/h1,3-4,7-8H,2,5-6,9-10H2,(H2,19,20)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c3c1CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.831
- 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.
Compound aggregation
Dataset #16 · 3856-0141