Molecule card · MolClass #16873

1688907

1688907: 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

MolClass ID: 16873
InChIKey: NRQBHRBWPKZMJP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c(C)c(C(N)=O)sc3(NC(=O)c2c(c1ccc(C)cc1s2)Cl)
Standard InChI: InChI=1S/C19H17ClN2O4S2/c1-4-26-19(25)12-9(3)14(16(21)23)28-18(12)22-17(24)15-13(20)10-6-5-8(2)7-11(10)27-15/h5-7H,4H2,1-3H3,(H2,21,23)(H,22,24)
Stored Murcko scaffold: s1cccc1N[CH]c2sc3ccccc3c2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.935 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.556; 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.

Auto-fluorescence Prediction
Dataset #13 · 1688907