Molecule card · MolClass #24830
C367-0068
C367-0068: 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
- C367-0068Compound aggregation · compound_name
- MolClass ID
- 24830
- InChIKey
- AOVUVCNMYHEJJN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNC(=O)C3=CC=CN4C(=O)c5c2CCCCc2sc5(N=C34)
- Standard InChI
- InChI=1S/C23H21N3O2S/c1-14-8-10-15(11-9-14)13-24-21(27)17-6-4-12-26-20(17)25-22-19(23(26)28)16-5-2-3-7-18(16)29-22/h4,6,8-12H,2-3,5,7,13H2,1H3,(H,24,27)
- Stored Murcko scaffold
- N=1c2sc3c(c2[CH]N4C=CC=C([CH]NCc5ccccc5)C14)CCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.987
- 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 · C367-0068