Molecule card · MolClass #11462

1952115

1952115: 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: 11462
InChIKey: VKWQEDBEVHFQKS-ZWCHFNPTSA-N
Canonical SMILES: COC1(C)(OC2CC(=CC(OC(=O)CBr)C2(OC1(C)(OC)))C(=O)NC(C)(C)C)
Standard InChI: InChI=1S/C19H30BrNO7/c1-17(2,3)21-16(23)11-8-12(26-14(22)10-20)15-13(9-11)27-18(4,24-6)19(5,25-7)28-15/h8,12-13,15H,9-10H2,1-7H3,(H,21,23)/t12?,13?,15-,18?,19?/m1/s1
Stored Murcko scaffold: O1CCOC2CC=CCC12

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.

1952119#11552

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.083; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952115