Molecule card · MolClass #14756

1912130

1912130: 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: 14756
InChIKey: LMTXFHJWUXNTLB-UHFFFAOYSA-N
Canonical SMILES: c1cc(ccc1c2nc3c4ccsc4(ncn3(n2)))Cl
Standard InChI: InChI=1S/C13H7ClN4S/c14-9-3-1-8(2-4-9)11-16-12-10-5-6-19-13(10)15-7-18(12)17-11/h1-7H
Stored Murcko scaffold: n1cn2nc(nc2c3ccsc13)-c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.741 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.138; 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 · 1912130