Molecule card · MolClass #16744

1980675

1980675: 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: 16744
InChIKey: RTANQIQUZGPBQP-UHFFFAOYSA-N
Canonical SMILES: O=C2C(=Cc1ccco1)Sc3nc(nn23)c4ccc(cc4)Cl
Standard InChI: InChI=1S/C15H8ClN3O2S/c16-10-5-3-9(4-6-10)13-17-15-19(18-13)14(20)12(22-15)8-11-2-1-7-21-11/h1-8H
Stored Murcko scaffold: n1c(nn2[CH]C(Sc12)=Cc3occc3)-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.

4249767#35421
860916#45447

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.763 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.105; 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 · 1980675