Molecule card · MolClass #24578
C325-0099
C325-0099: 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
- C325-0099Compound aggregation · compound_name
- MolClass ID
- 24578
- InChIKey
- OWLNHOAHVWQHDG-UHFFFAOYSA-N
- Canonical SMILES
- c4cnc5nc(c1ccsc1)c(Nc2ccc3OCCOc3(c2))n5(c4)
- Standard InChI
- InChI=1S/C18H14N4O2S/c1-5-19-18-21-16(12-4-9-25-11-12)17(22(18)6-1)20-13-2-3-14-15(10-13)24-8-7-23-14/h1-6,9-11,20H,7-8H2
- Stored Murcko scaffold
- n1cccn2c1nc(-c3cscc3)c2Nc4ccc5OCCOc5c4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.207
- 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 · C325-0099