Molecule card · MolClass #24518
3343-3230
3343-3230: 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
- 3343-3230Compound aggregation · compound_name
- MolClass ID
- 24518
- InChIKey
- NXZMMOVOWWENPK-UHFFFAOYSA-N
- Canonical SMILES
- O=C5c6ccccc6(C(=O)N5(CCSc4nnc(C1COc2ccccc2(O1))n4(c3ccccc3)))
- Standard InChI
- InChI=1S/C26H20N4O4S/c31-24-18-10-4-5-11-19(18)25(32)29(24)14-15-35-26-28-27-23(30(26)17-8-2-1-3-9-17)22-16-33-20-12-6-7-13-21(20)34-22/h1-13,22H,14-16H2
- Stored Murcko scaffold
- n1nc(n(c1SCCn2cc3ccccc3c2)-c4ccccc4)C5Oc6ccccc6OC5
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 484.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.705
- 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 · 3343-3230