Structure of molecule 24650

Molecule card · MolClass #24650

2882-0003

2882-0003: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
2882-0003Compound aggregation · compound_name
MolClass ID
24650
InChIKey
IXNQFBWSIZNTPP-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)c1ccc(cc1)OCCSc3nc2ccccc2n3(CC(=O)O)
Standard InChI
InChI=1S/C21H24N2O3S/c1-21(2,3)15-8-10-16(11-9-15)26-12-13-27-20-22-17-6-4-5-7-18(17)23(20)14-19(24)25/h4-11H,12-14H2,1-3H3,(H,24,25)
Stored Murcko scaffold
n1c(SCCOc2ccccc2)[nH]c3ccccc13

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
89.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.494 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.234
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 · 2882-0003