Molecule card · MolClass #16435
1363889
1363889: 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
- MolClass ID
- 16435
- InChIKey
- HRESJFFSSPKFLJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c1C(=O)N(CNc1sc2C(=O)N4CCCc3ccccc34)Cc5ccccc5Cl
- Standard InChI
- InChI=1S/C24H20ClN3O2S/c1-15-20-22(26-14-27(23(20)29)13-17-8-2-4-10-18(17)25)31-21(15)24(30)28-12-6-9-16-7-3-5-11-19(16)28/h2-5,7-8,10-11,14H,6,9,12-13H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]c2cc(sc12)[CH]N3c4ccccc4CCC3)Cc5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.954 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.013
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1363889