Molecule card · MolClass #17617

1953884

1953884: 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: 17617
InChIKey: LVZJVUJTDQXMIM-UHFFFAOYSA-N
Canonical SMILES: O=C(NNC(Nc1cccc(c1)Cl)=S)c2ccccc2n3cccc3
Standard InChI: InChI=1S/C18H15ClN4OS/c19-13-6-5-7-14(12-13)20-18(25)22-21-17(24)15-8-1-2-9-16(15)23-10-3-4-11-23/h1-12H,(H,21,24)(H2,20,22,25)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NN[CH]c2ccccc2-n3cccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.858 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.407; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1953884