Molecule card · MolClass #24511
2730-0690
2730-0690: 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
- 2730-0690Compound aggregation · compound_name
- MolClass ID
- 24511
- InChIKey
- SDXCLMMUMKNOCT-IPPBACCNSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C(C)=NOCc3nc4c5c2CC(C)(C)NC(C)(C)c2sc5(ncn4(n3))
- Standard InChI
- InChI=1S/C25H30N6O3S/c1-14(15-8-9-17(32-6)18(10-15)33-7)29-34-12-19-27-22-20-16-11-24(2,3)30-25(4,5)21(16)35-23(20)26-13-31(22)28-19/h8-10,13,30H,11-12H2,1-7H3/b29-14+
- Stored Murcko scaffold
- N(OCc1nc2c3c(ncn2n1)sc4c3CCNC4)=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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.611 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.504
- 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 · 2730-0690