Molecule card · MolClass #14962

1974589

1974589: 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: 14962
InChIKey: GSOPHVKPNXSDEW-UHFFFAOYSA-N
Canonical SMILES: CC=3NC=1CCCC(=O)C=1C(c2cc(C)sc2SC)C=3C(=O)NC4CCC(CN4)Br
Standard InChI: InChI=1S/C22H22BrN3O2S2/c1-11-9-14(22(29-3)30-11)19-18(21(28)26-17-8-7-13(23)10-24-17)12(2)25-15-5-4-6-16(27)20(15)19/h7-10,19,25H,4-6H2,1-3H3,(H,24,26,28)
Stored Murcko scaffold: n1ccccc1N[CH]C2=CNC3=C([CH]CCC3)C2c4cscc4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.373; 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 · 1974589