Molecule card · MolClass #17570

1937847

1937847: 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: 17570
InChIKey: GKMMFSAFTYITEF-LDADJPATSA-N
Canonical SMILES: O=C4NC(=Nc1ccccc1)SC4(=Cc2ccc(o2)c3cccc(c3)Br)
Standard InChI: InChI=1S/C20H13BrN2O2S/c21-14-6-4-5-13(11-14)17-10-9-16(25-17)12-18-19(24)23-20(26-18)22-15-7-2-1-3-8-15/h1-12H,(H,22,23,24)/b18-12+
Stored Murcko scaffold: N(c1ccccc1)=C2SC([CH]N2)=Cc3oc(cc3)-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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.608; 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 · 1937847