Molecule card · MolClass #17583

3122034

3122034: 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: 17583
InChIKey: CSTMPMZVDDOADY-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN3CN2C(=O)CC(c1ccc(cc1)Cl)C(C#N)=C2SC3
Standard InChI: InChI=1S/C18H18ClN3O3S/c1-2-25-17(24)9-21-10-22-16(23)7-14(12-3-5-13(19)6-4-12)15(8-20)18(22)26-11-21/h3-6,14H,2,7,9-11H2,1H3
Stored Murcko scaffold: S1C2=CC(c3ccccc3)C[CH]N2CNC1

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.

7965792#26266
7968087#36339

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 98.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.874 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.763; 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 · 3122034