Structure of molecule 25021

Molecule card · MolClass #25021

R152-0738

R152-0738: 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
R152-0738Compound aggregation · compound_name
MolClass ID
25021
InChIKey
XKPFQOBZDFZXHZ-UHFFFAOYSA-N
Canonical SMILES
Cc1ccccc1N(C)S(=O)(=O)c2ccc3NC=C(C(=O)O)C(=O)c3(c2)
Standard InChI
InChI=1S/C18H16N2O5S/c1-11-5-3-4-6-16(11)20(2)26(24,25)12-7-8-15-13(9-12)17(21)14(10-19-15)18(22)23/h3-10H,1-2H3,(H,19,21)(H,22,23)
Stored Murcko scaffold
S(Nc1ccccc1)c2ccc3NC=C[CH]c3c2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
112.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.397 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.662
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 · R152-0738