Molecule card · MolClass #17453

1947406

1947406: 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: 17453
InChIKey: MJUHAHROKQIVMA-SSDVNMTOSA-N
Canonical SMILES: CCOc1cccc(c1)N2C(=O)CC(C2(=O))SC(N)=NN=C(C)c3ccc(Cl)s3
Standard InChI: InChI=1S/C19H19ClN4O3S2/c1-3-27-13-6-4-5-12(9-13)24-17(25)10-15(18(24)26)29-19(21)23-22-11(2)14-7-8-16(20)28-14/h4-9,15H,3,10H2,1-2H3,(H2,21,23)/b22-11+
Stored Murcko scaffold: N(N=Cc1sccc1)=CSC2[CH]N([CH]C2)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.

17412308#50991
17412484#50993
17412415#50994
17411587#50996

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.965 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.5; 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 · 1947406