Molecule card · MolClass #16426

1672908

1672908: 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: 16426
InChIKey: GWNROJLLPINDLP-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(Cc3c(CO1)sc4NC(CC(N)=O)N(Cc2ccccc2)C(=O)c34)
Standard InChI: InChI=1S/C20H21N3O3S/c1-20(2)9-13-14(11-26-20)27-18-17(13)19(25)23(16(22-18)8-15(21)24)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H2,21,24)
Stored Murcko scaffold: N1=CN([CH]c2c1sc3c2CCOC3)Cc4ccccc4

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.

1985767#16849
CC(=C)CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1Cc1ccccc1#151238

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.914; 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 · 1672908