Molecule card · MolClass #15713

3120268

3120268: 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: 15713
InChIKey: YFURGCVDRQWVQP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)c1C(=O)N3N=C(CSC3(Nc1s2))C4Cc5cc(ccc5(OC4(=O)))Cl
Standard InChI: InChI=1S/C21H14ClN3O5S2/c1-3-29-20(28)16-9(2)15-17(32-16)23-21-25(18(15)26)24-13(8-31-21)12-7-10-6-11(22)4-5-14(10)30-19(12)27/h4-7H,3,8H2,1-2H3
Stored Murcko scaffold: N=1c2sccc2[CH]N3N=C(C=4[CH]Oc5ccccc5C4)CSC13

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.939 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.515; 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 · 3120268