Molecule card · MolClass #11507

1952195

1952195: 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: 11507
InChIKey: ZXWIQOOHBVPMTO-DSZAVUAQSA-N
Canonical SMILES: COc1ccc(cc1)C67(C(=O)OC(=O)C7(CC3C(=CCN4C(=O)N(c2ccccc2)C(=O)N34)C6(c5ccc(F)c(c5)Br)))
Standard InChI: InChI=1S/C31H23BrFN3O6/c1-41-20-10-8-18(9-11-20)31-22(27(37)42-28(31)38)16-25-21(26(31)17-7-12-24(33)23(32)15-17)13-14-34-29(39)35(30(40)36(25)34)19-5-3-2-4-6-19/h2-13,15,22,25-26H,14,16H2,1H3/t22-,25?,26-,31+/m0/s1
Stored Murcko scaffold: O1[CH]C2CC3C(=CCN4[CH]N([CH]N43)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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 632.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.426; 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 · 1952195