Molecule card · MolClass #17546

1942602

1942602: 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: 17546
InChIKey: ITNOGPGJFRPCEM-YPKPFQOOSA-N
Canonical SMILES: O=C2Nc1ccccc1C2=C4C(=O)N(NC(=O)c3ccccc3Br)C(=S)S4
Standard InChI: InChI=1S/C18H10BrN3O3S2/c19-11-7-3-1-5-9(11)15(23)21-22-17(25)14(27-18(22)26)13-10-6-2-4-8-12(10)20-16(13)24/h1-8H,(H,20,24)(H,21,23)/b14-13-
Stored Murcko scaffold: S1[CH]N([CH]C1=C2[CH]Nc3ccccc32)N[CH]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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.466; 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 · 1942602