Structure of molecule 24785

Molecule card · MolClass #24785

C066-2922

C066-2922: 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
C066-2922Compound aggregation · compound_name
MolClass ID
24785
InChIKey
QHSPKHZMIIJOJY-UHFFFAOYSA-N
Canonical SMILES
CC(C)NC(=O)c3cc2C(=O)Nc1ccc(C)cc1c2s3
Standard InChI
InChI=1S/C16H16N2O2S/c1-8(2)17-16(20)13-7-11-14(21-13)10-6-9(3)4-5-12(10)18-15(11)19/h4-8H,1-3H3,(H,17,20)(H,18,19)
Stored Murcko scaffold
s1ccc2[CH]Nc3ccccc3-c12

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
86.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.377 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.77
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 · C066-2922