Molecule card · MolClass #12245

3636444

3636444: 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: 12245
InChIKey: USVHIPXBSFAYIK-YYFXGUOYSA-N
Canonical SMILES: Cc1ccc(cc1)SC4(CC(=O)N(Cc2ccccc2Cl)C4(c3ccc(cc3)COC(=O)NCCCCCC(=O)NO))(C(=O)NC5CC5)
Standard InChI: InChI=1S/C36H41ClN4O6S/c1-24-10-18-29(19-11-24)48-36(34(44)39-28-16-17-28)21-32(43)41(22-27-7-4-5-8-30(27)37)33(36)26-14-12-25(13-15-26)23-47-35(45)38-20-6-2-3-9-31(42)40-46/h4-5,7-8,10-15,18-19,28,33,46H,2-3,6,9,16-17,20-23H2,1H3,(H,38,45)(H,39,44)(H,40,42)/t33-,36-/m1/s1
Stored Murcko scaffold: S(c1ccccc1)C2([CH]NC3CC3)C[CH]N(Cc4ccccc4)C2c5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 693.254 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.546; 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.

BetaCell Transdifferentiation
Dataset #11 · 3636444