Molecule card · MolClass #16288

1908815

1908815: 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: 16288
InChIKey: PAQJHENQLZRJMN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CSc1ncc(OC)c(n1)Oc2ccc(c(c2)Cl)Cl
Standard InChI: InChI=1S/C15H14Cl2N2O4S/c1-3-22-13(20)8-24-15-18-7-12(21-2)14(19-15)23-9-4-5-10(16)11(17)6-9/h4-7H,3,8H2,1-2H3
Stored Murcko scaffold: n1cnc(Oc2ccccc2)cc1

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.

630125-99-4#3502
1545-0140#24503
47195280#27156
47194117#29921
24804559#29934
24808525#32556
4263665#33629
17432063#47988
24814273#48416
17410391#51081

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.789; 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 · 1908815