Molecule card · MolClass #16372

1339718

1339718: 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: 16372
InChIKey: LZDKXYSSVMJCTR-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4c(N)c3c(nc1CCCc1c3(c2ccc(cc2)Cl))s4
Standard InChI: InChI=1S/C18H15ClN2O2S/c1-23-18(22)16-15(20)14-13(9-5-7-10(19)8-6-9)11-3-2-4-12(11)21-17(14)24-16/h5-8H,2-4,20H2,1H3
Stored Murcko scaffold: n1c2sccc2c(-c3ccccc3)c4c1CCC4

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.

NC(=O)c1sc2nc3CCCc3c(c3ccc(Cl)cc3)c2c1N#151749

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.844 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.552; 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 · 1339718