Molecule card · MolClass #12227

3636197

3636197: 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: 12227
InChIKey: RTTPDSBIYZTGOH-ATUKEALCSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCOc1ccc(cc1)C4=NC(CCS(=O)(=O)c2ccccc2)(C(=O)NCCN3CCOCC3)C(O4)c5ccccc5
Standard InChI: InChI=1S/C40H51N5O10S/c46-35(44-49)15-8-3-9-21-42-39(48)54-27-10-26-53-33-18-16-32(17-19-33)37-43-40(36(55-37)31-11-4-1-5-12-31,20-30-56(50,51)34-13-6-2-7-14-34)38(47)41-22-23-45-24-28-52-29-25-45/h1-2,4-7,11-14,16-19,36,49H,3,8-10,15,20-30H2,(H,41,47)(H,42,48)(H,44,46)/t36-,40-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]NCCN3CCOCC3)CCSc4ccccc4)c5ccccc5

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.

3636055#12220
3186904#13876
3187454#13966
3187547#14000
3186575#14074

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 25; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 793.928 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.482; 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 · 3636197