Molecule card · MolClass #18194

1986303

1986303: 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: 18194
InChIKey: RRTRYLVVJXCDTO-UHFFFAOYSA-N
Canonical SMILES: Oc1ccccc1c2nnc(o2)SC4CC(=O)N(c3ccc(cc3)Br)C4(=O)
Standard InChI: InChI=1S/C18H12BrN3O4S/c19-10-5-7-11(8-6-10)22-15(24)9-14(17(22)25)27-18-21-20-16(26-18)12-3-1-2-4-13(12)23/h1-8,14,23H,9H2
Stored Murcko scaffold: n1nc(oc1SC2[CH]N([CH]C2)c3ccccc3)-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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.015; 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 · 1986303