Molecule card · MolClass #18119

1974673

1974673: 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: 18119
InChIKey: VGQIVMGOIPMHDZ-QXMHVHEDSA-N
Canonical SMILES: OC(=O)CN2C(=O)C(c1cc(ccc12)Br)=C3C(=O)N(CCS(=O)(=O)O)C(=S)S3
Standard InChI: InChI=1S/C15H11BrN2O7S3/c16-7-1-2-9-8(5-7)11(13(21)18(9)6-10(19)20)12-14(22)17(15(26)27-12)3-4-28(23,24)25/h1-2,5H,3-4,6H2,(H,19,20)(H,23,24,25)/b12-11-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=C2[CH][N]c3ccccc32

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.064; 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 · 1974673