Molecule card · MolClass #16754

1987435

1987435: 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: 16754
InChIKey: HLRNIQDTJHUKJW-UHFFFAOYSA-N
Canonical SMILES: O=C(CSC2C3CCCCC3(Nc1ccc(cc12)Cl))NCc4ccco4
Standard InChI: InChI=1S/C20H19ClN2O2S/c21-13-7-8-18-16(10-13)20(15-5-1-2-6-17(15)23-18)26-12-19(24)22-11-14-4-3-9-25-14/h3-4,7-10H,1-2,5-6,11-12H2,(H,22,24)
Stored Murcko scaffold: n1c2ccccc2c(SC[CH]NCc3occc3)c4c1CCCC4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.897 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.585; 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 · 1987435