Molecule card · MolClass #24605
1130-0084
1130-0084: 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
- 1130-0084Compound aggregation · compound_name
- MolClass ID
- 24605
- InChIKey
- JFULSLXRHNJOEO-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3c1CCCCc1sc3(NC(=O)CCc2ccccc2)
- Standard InChI
- InChI=1S/C18H18N2OS/c19-12-15-14-8-4-5-9-16(14)22-18(15)20-17(21)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,20,21)
- Stored Murcko scaffold
- s1c(cc2c1CCCC2)N[CH]CCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.649
- 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 · 1130-0084