Molecule card · MolClass #18114

1531569

1531569: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18114
InChIKey: RMVZWUZWKFMLKY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1(C))S(=O)(=O)CCc3nnc(NC(=O)c2ccc(cc2)Br)s3
Standard InChI: InChI=1S/C19H18BrN3O3S2/c1-12-3-8-16(11-13(12)2)28(25,26)10-9-17-22-23-19(27-17)21-18(24)14-4-6-15(20)7-5-14/h3-8,11H,9-10H2,1-2H3,(H,21,23,24)
Stored Murcko scaffold: n1nc(sc1N[CH]c2ccccc2)CCSc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.859; 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 · 1531569