Molecule card · MolClass #15430

1983044

1983044: 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: 15430
InChIKey: NYARXXACJSSEKL-UHFFFAOYSA-N
Canonical SMILES: C=CCSC=4NC(C)(C)CC2(CC(c1ccccc1)c3cc(c(O)cc3(O2))Cl)(N=4)
Standard InChI: InChI=1S/C23H25ClN2O2S/c1-4-10-29-21-25-22(2,3)14-23(26-21)13-17(15-8-6-5-7-9-15)16-11-18(24)19(27)12-20(16)28-23/h4-9,11-12,17,27H,1,10,13-14H2,2-3H3,(H,25,26)
Stored Murcko scaffold: N1=CNCCC12Oc3ccccc3C(c4ccccc4)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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.977 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.553; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1983044