Molecule card · MolClass #24786
C082-1009
C082-1009: 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
- C082-1009Compound aggregation · compound_name
- MolClass ID
- 24786
- InChIKey
- TWLJFTHBOJPDFE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)CCCN2C(C)CC(C)(C)NC2=S
- Standard InChI
- InChI=1S/C18H27N3OS/c1-13-7-9-15(10-8-13)19-16(22)6-5-11-21-14(2)12-18(3,4)20-17(21)23/h7-10,14H,5-6,11-12H2,1-4H3,(H,19,22)(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CCCN2[CH]NCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.984
- 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 · C082-1009