Molecule card · MolClass #18046

3025740

3025740: 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: 18046
InChIKey: ASGZOHIKTAMBGT-MDZDMXLPSA-N
Canonical SMILES: COc3ccccc3(C=CC2C(=C(C)N=C1N2(C(=O)CCS1))C(=O)OCC(C)C)
Standard InChI: InChI=1S/C22H26N2O4S/c1-14(2)13-28-21(26)20-15(3)23-22-24(19(25)11-12-29-22)17(20)10-9-16-7-5-6-8-18(16)27-4/h5-10,14,17H,11-13H2,1-4H3/b10-9+
Stored Murcko scaffold: N=1C=CC(C=Cc2ccccc2)N3[CH]CCSC13

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.

24785478#33918
24787710#46920
851693#48255
14741333#48754

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.947; 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 · 3025740