Molecule card · MolClass #16705

1924713

1924713: 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: 16705
InChIKey: BEMDHQPIWSHLHS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2nc6n(n2)C(=O)C(=Cc4cn(nc4(c3ccccc3))c5ccccc5)S6
Standard InChI: InChI=1S/C27H19N5OS/c1-18-12-14-20(15-13-18)25-28-27-32(30-25)26(33)23(34-27)16-21-17-31(22-10-6-3-7-11-22)29-24(21)19-8-4-2-5-9-19/h2-17H,1H3
Stored Murcko scaffold: n1c(nn2[CH]C(Sc12)=Cc3cn(nc3-c4ccccc4)-c5ccccc5)-c6ccccc6

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.736; 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 · 1924713