Molecule card · MolClass #6747

60102-37-6

60102-37-6: 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: 6747
InChIKey: CZQLULNMKQAIQL-UHFFFAOYSA-N
Canonical SMILES: CC2CC1(OC1(C))C(=O)OC3CCN(C)CC=C(COC(=O)C2(C)(O))C3(=O)
Standard InChI: InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3
Stored Murcko scaffold: O1[CH]CCCC2(OC2)[CH]OC3[CH]C(=CCNCC3)C1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.08; 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 · 60102-37-6