Molecule card · MolClass #15890

3121714

3121714: 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: 15890
InChIKey: SJOHJWLFHVFSOE-MKBIQDCJSA-N
Canonical SMILES: CCSC4=NSC3=NC(=O)C(=Cc2ccc(OC(=O)c1ccco1)c(c2)Cl)C(=N)N34
Standard InChI: InChI=1S/C19H13ClN4O4S2/c1-2-29-19-23-30-18-22-16(25)11(15(21)24(18)19)8-10-5-6-13(12(20)9-10)28-17(26)14-4-3-7-27-14/h3-9,21H,2H2,1H3/b11-8-,21-15?
Stored Murcko scaffold: N=1SC2=N[CH]C(=Cc3ccc(O[CH]c4occc4)cc3)[CH]N2C1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.917 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.401; 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 · 3121714