Structure of molecule 11373

Molecule card · MolClass #11373

1136727

1136727: 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
11373
InChIKey
ZYSWBDASMRTCDG-UHFFFAOYSA-N
Canonical SMILES
CC24(c6ccccc6(C(c1ccccc12)C3C(=O)N(C(=O)C34)c5ccc(cc5)Cl))
Standard InChI
InChI=1S/C25H18ClNO2/c1-25-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)25)21-22(25)24(29)27(23(21)28)15-12-10-14(26)11-13-15/h2-13,20-22H,1H3
Stored Murcko scaffold
c1ccc(cc1)N2[CH]C3C([CH]2)C4c5ccccc5C3c6ccccc64

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
37.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.87 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.693
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Chembank Cell Cycle Inhibitor Screen

    Dataset #10 · 1136727