Molecule card · MolClass #3022

57-92-1

57-92-1: 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: 3022
InChIKey: UCSJYZPVAKXKNQ-UHFFFAOYSA-N
Canonical SMILES: CNC3C(O)C(O)C(CO)OC3(OC1C(OC(C)C1(O)(C=O))OC2C(O)C(O)C(N=C(N)N)C(O)C2(N=C(N)N))
Standard InChI: InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)
Stored Murcko scaffold: O1CCCCC1OC2CCOC2OC3CCCCC3

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: 19; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 12; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 336.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: -5.988; 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.

Toxicity Benchmark
Dataset #5 · 57-92-1