Molecule card · MolClass #14466

3211906

3211906: 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: 14466
InChIKey: VWQYRDWTNOOAJU-QRQCRPRQSA-N
Canonical SMILES: C=CC(C)C(OC(=O)Nc1ccc(cc1)SC)c3ccc(O)c2ccccc23
Standard InChI: InChI=1S/C23H23NO3S/c1-4-15(2)22(20-13-14-21(25)19-8-6-5-7-18(19)20)27-23(26)24-16-9-11-17(28-3)12-10-16/h4-15,22,25H,1H2,2-3H3,(H,24,26)/t15-,22+/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1)Cc2cccc3ccccc32

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.

3188365#14405
3069405#14406
3188498#14408
3069454#14410
3069458#14411
3069461#14412
3069714#14414
3069744#14415
3211914#14462
3211908#14465
3211909#14467
3211907#14468
3211818#14469
3080280#14470
3080278#14473
3211911#14474
3080282#14475
3211817#14479
3211820#14481
3080271#14482

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.139; 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 · 3211906