Molecule card · MolClass #15721

2061864

2061864: 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: 15721
InChIKey: GTHTXRHUXCREDH-IEVHIFFYSA-N
Canonical SMILES: NC(=O)c3c1CCCc1sc3(N=CC(=Cc2ccccc2)Br)
Standard InChI: InChI=1S/C17H15BrN2OS/c18-12(9-11-5-2-1-3-6-11)10-20-17-15(16(19)21)13-7-4-8-14(13)22-17/h1-3,5-6,9-10H,4,7-8H2,(H2,19,21)/b12-9-,20-10+
Stored Murcko scaffold: N(=CC=Cc1ccccc1)c2sc3c(c2)CCC3

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.284 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.226; 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 · 2061864