Molecule card · MolClass #7476

63710-09-8

63710-09-8: 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: 7476
InChIKey: PXKJRTZJMGPOGS-UHFFFAOYSA-N
Canonical SMILES: CCC4(O)(CC(OC2CC(C(OC1CC(O)C(O)C(C)O1)C(C)O2)N(C)C)c3c(O)c5C(=O)c6c(O)ccc(O)c6(C(=O)c5(cc3C4(C(=O)OC))))
Standard InChI: InChI=1S/C36H45NO14/c1-7-36(46)13-22(50-23-11-18(37(4)5)34(15(3)49-23)51-24-12-21(40)30(41)14(2)48-24)25-16(29(36)35(45)47-6)10-17-26(32(25)43)33(44)28-20(39)9-8-19(38)27(28)31(17)42/h8-10,14-15,18,21-24,29-30,34,38-41,43,46H,7,11-13H2,1-6H3
Stored Murcko scaffold: O1CCCCC1OC2COC(OC3c4cc5cc6ccccc6cc5cc4CCC3)CC2

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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 221.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 715.742 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.926; 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 · 63710-09-8