Molecule card · MolClass #11282

1653424

1653424: 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: 11282
InChIKey: MGXHLCANMKGZNB-UHFFFAOYSA-N
Canonical SMILES: O=C3c4ccccc4(C(=O)N3(CNc1ccc(cc1)Oc2ccccc2))
Standard InChI: InChI=1S/C21H16N2O3/c24-20-18-8-4-5-9-19(18)21(25)23(20)14-22-15-10-12-17(13-11-15)26-16-6-2-1-3-7-16/h1-13,22H,14H2
Stored Murcko scaffold: O(c1ccccc1)c2ccc(cc2)NCn3cc4ccccc4c3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.21; 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 · 1653424