Molecule card · MolClass #11496

1952167

1952167: 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: 11496
InChIKey: MIBCLNRLDNXVPD-OVUGZYEGSA-N
Canonical SMILES: O=C7OC(=O)C6(c1ccc(cc1)Cl)(C7(CC3C(=CCC2C(=O)N(C(=O)C23)c4ccccc4)C6(c5ccc(F)c(c5)Br)))
Standard InChI: InChI=1S/C32H22BrClFNO5/c33-24-14-16(6-13-25(24)35)27-20-11-12-21-26(29(38)36(28(21)37)19-4-2-1-3-5-19)22(20)15-23-30(39)41-31(40)32(23,27)17-7-9-18(34)10-8-17/h1-11,13-14,21-23,26-27H,12,15H2/t21?,22?,23-,26?,27-,32+/m0/s1
Stored Murcko scaffold: O1[CH]C2CC3C(=CCC4[CH]N([CH]C43)c5ccccc5)C(c6ccccc6)C2([CH]1)c7ccccc7

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 634.877 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.333; 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 · 1952167