Molecule card · MolClass #15190

1558173

1558173: 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: 15190
InChIKey: SXHCFIAALRYUJW-UHFFFAOYSA-N
Canonical SMILES: Cc4cc(ccc4(OCC(=O)Nc1ncnc3c1c2CCCCc2s3))Cl
Standard InChI: InChI=1S/C19H18ClN3O2S/c1-11-8-12(20)6-7-14(11)25-9-16(24)23-18-17-13-4-2-3-5-15(13)26-19(17)22-10-21-18/h6-8,10H,2-5,9H2,1H3,(H,21,22,23,24)
Stored Murcko scaffold: n1cnc(N[CH]COc2ccccc2)c3c1sc4c3CCCC4

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.

CC1CCc2sc3ncnc(NC(=O)COc4ccc(Cl)cc4C)c3c2C1#151103

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.885 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.806; 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 · 1558173