Molecule card · MolClass #17005

3123385

3123385: 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: 17005
InChIKey: JLXOODUTAYUFCP-UHFFFAOYSA-N
Canonical SMILES: CN(C(=O)CSC2CC(=O)N(C)c1ccccc12)C3CCCCC3
Standard InChI: InChI=1S/C19H24N2O2S/c1-20(14-8-4-3-5-9-14)19(23)13-24-17-12-18(22)21(2)16-11-7-6-10-15(16)17/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3
Stored Murcko scaffold: [N]([CH]CSC1=C[CH]Nc2ccccc12)C3CCCCC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.786; 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 · 3123385