Molecule card · MolClass #16610

1969760

1969760: 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: 16610
InChIKey: VLVUYLQRUKOQGL-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c2ccccc2(C(=O)NNC(=O)CCC(=O)NC1CCC(CN1)Br)
Standard InChI: InChI=1S/C17H17BrN4O5S/c1-28(26,27)13-5-3-2-4-12(13)17(25)22-21-16(24)9-8-15(23)20-14-7-6-11(18)10-19-14/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,25)(H,19,20,23)
Stored Murcko scaffold: n1ccccc1N[CH]CC[CH]NN[CH]c2ccccc2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.987; 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 · 1969760