Molecule card · MolClass #7856

63358-49-6

63358-49-6: 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: 7856
InChIKey: YHKXYDVUHNHBGS-OAIUPTLZSA-N
Canonical SMILES: CNC(CC(O)=O)C(=O)N(C(C(N)=O)c1ccc(O)cc1)C2C(=O)N3C(C(O)=O)C(C)(C)SC23
Standard InChI: InChI=1S/C21H26N4O8S/c1-21(2)15(20(32)33)25-18(31)14(19(25)34-21)24(17(30)11(23-3)8-12(27)28)13(16(22)29)9-4-6-10(26)7-5-9/h4-7,11,13-15,19,23,26H,8H2,1-3H3,(H2,22,29)(H,27,28)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1
Stored Murcko scaffold: [N](Cc1ccccc1)C2[CH]N3CCSC32

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.572; 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.

Ames Categorization
Dataset #6 · 63358-49-6