Molecule card · MolClass #17341

1978409

1978409: 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: 17341
InChIKey: QAOHBKDSEIWEMP-UHFFFAOYSA-N
Canonical SMILES: CCOCCOC(=O)C3=C(C)NC=1CC(CC(=O)C=1C3(c2cccc(c2Cl)Cl))c4cccs4
Standard InChI: InChI=1S/C25H25Cl2NO4S/c1-3-31-9-10-32-25(30)21-14(2)28-18-12-15(20-8-5-11-33-20)13-19(29)23(18)22(21)16-6-4-7-17(26)24(16)27/h4-8,11,15,22,28H,3,9-10,12-13H2,1-2H3
Stored Murcko scaffold: s1cccc1C2C[CH]C3=C(NC=CC3c4ccccc4)C2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.794; 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 · 1978409