Molecule card · MolClass #7480

67508-85-4

67508-85-4: 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: 7480
InChIKey: FPLFMMYMWKRIFA-UHFFFAOYSA-N
Canonical SMILES: CCC3(O)(CC(OC1CC(N)C(O)C(C)O1)c2c(O)c4C(=O)c5c(O)ccc(O)c5(C(=O)c4(cc2C3(C(=O)OC))))
Standard InChI: InChI=1S/C28H31NO11/c1-4-28(37)9-16(40-17-8-13(29)23(32)10(2)39-17)18-11(22(28)27(36)38-3)7-12-19(25(18)34)26(35)21-15(31)6-5-14(30)20(21)24(12)33/h5-7,10,13,16-17,22-23,30-32,34,37H,4,8-9,29H2,1-3H3
Stored Murcko scaffold: O1CCCCC1OC2c3cc4cc5ccccc5cc4cc3CCC2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.53; 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 · 67508-85-4