Molecule card · MolClass #18209

3117850

3117850: 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: 18209
InChIKey: QGRLSGZZZUYUEY-UHFFFAOYSA-N
Canonical SMILES: CCN2C(=O)CC(c1ccccc12)SCC(=O)NCCc3ccc(C)cc3
Standard InChI: InChI=1S/C22H24N2O2S/c1-3-24-19-7-5-4-6-18(19)20(14-22(24)26)27-15-21(25)23-13-12-17-10-8-16(2)9-11-17/h4-11,14H,3,12-13,15H2,1-2H3,(H,23,25)
Stored Murcko scaffold: S(C1=C[CH]Nc2ccccc12)C[CH]NCCc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.422; 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 · 3117850