Structure of molecule 5800

Molecule card · MolClass #5800

NOCAS_M366

NOCAS_M366: 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
5800
InChIKey
PDVHHANEJCMMRM-UHFFFAOYSA-N
Canonical SMILES
CC8CCC9C(C)C3C(CC2C4CC=C1CC(CCC1(C)C4(CCC23(C)))OC7OC(CO)C(OC6OC(C)C(O)C(O)C6(OC5OC(C)C(O)C(O)C5(O)))C(O)C7(O))N9(C8)
Standard InChI
InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-42-38(54)36(52)39(30(18-47)58-42)59-43-40(35(51)33(49)22(4)56-43)60-41-37(53)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3
Stored Murcko scaffold
O1CCCCC1OC2CCCOC2OC3COC(OC4CC5=CCC6C(CCC7C8CC9N(CCCC9)C8CC67)C5CC4)CC3

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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
8
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
220.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
852.061 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.938
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · NOCAS_M366