Molecule card · MolClass #24806

C200-0876

C200-0876: 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: C200-0876Compound aggregation · compound_name
MolClass ID: 24806
InChIKey: RMFCTXUHDBPSNU-UHFFFAOYSA-N
Canonical SMILES: Cc2c(C)sc3NC(=O)N(c1ccccc1)C(=O)c23
Standard InChI: InChI=1S/C14H12N2O2S/c1-8-9(2)19-12-11(8)13(17)16(14(18)15-12)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,18)
Stored Murcko scaffold: s1ccc2[CH]N([CH]Nc12)c3ccccc3

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.

Cc1sc2NC(=O)N(C(=O)c2c1C)c1cccc(Cl)c1#151403

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.881; 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 · C200-0876