Molecule card · MolClass #11332

1913247

1913247: 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: 11332
InChIKey: VFEGMABIPPSQHH-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)C(=O)Oc6ccc2ccccc2c6(Cc4c(ccc3ccccc34)OC(=O)c5ccc(N)cc5)
Standard InChI: InChI=1S/C35H26N2O4/c36-26-15-9-24(10-16-26)34(38)40-32-19-13-22-5-1-3-7-28(22)30(32)21-31-29-8-4-2-6-23(29)14-20-33(31)41-35(39)25-11-17-27(37)18-12-25/h1-20H,21,36-37H2
Stored Murcko scaffold: O([CH]c1ccccc1)c2ccc3ccccc3c2Cc4c(O[CH]c5ccccc5)ccc6ccccc64

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.522; 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 · 1913247