Molecule card · MolClass #18387
1515194
1515194: 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
- 18387
- InChIKey
- QXLICNFSGTWSRQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4ccccc4(NC(=O)CSC3Nc1ccsc1C(=O)N3(Cc2ccc(C)cc2))
- Standard InChI
- InChI=1S/C24H21N3O4S2/c1-15-7-9-16(10-8-15)13-27-22(29)21-19(11-12-32-21)26-24(27)33-14-20(28)25-18-6-4-3-5-17(18)23(30)31-2/h3-12H,13-14H2,1-2H3,(H,25,28)
- Stored Murcko scaffold
- N1=C(SC[CH]Nc2ccccc2)N([CH]c3sccc13)Cc4ccccc4
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.
- 49736304#34255
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 479.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.349
- 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 · 1515194