Molecule card · MolClass #12111

3616815

3616815: 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: 12111
InChIKey: NSKGQURZWSPSBC-RCHWDVEOSA-N
Canonical SMILES: NCC3OC(OC2C(N)CC(N)C(O)C2(OC1OC(CO)C(O)C1(O)))C(N)C(O)C3(O)
Standard InChI: InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14?,15-,16-,17+/m1/s1
Stored Murcko scaffold: O1CCCCC1OC2CCCCC2OC3OCCC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 10; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 262.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: -4.814; 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 · 3616815