Molecule card · MolClass #4962

20562-03-2

20562-03-2: 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: 4962
InChIKey: TYNQWWGVEGFKRU-UHFFFAOYSA-N
Canonical SMILES: CC8CCC9C(C)C3C(CC2C4CC=C1CC(CCC1(C)C4(CCC23(C)))OC7OC(CO)C(OC5OC(C)C(O)C(O)C5(O))C(O)C7(OC6OC(C)C(O)C(O)C6(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)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3
Stored Murcko scaffold: O1CCCCC1OC2COC(OC3CC4=CCC5C(CCC6C7CC8N(CCCC8)C7CC56)C4CC3)C(OC9OCCCC9)C2

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: 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 Å²; 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 · 20562-03-2