Molecule card · MolClass #11494

1952161

1952161: 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: 11494
InChIKey: HXMVXDLQJWTXSU-VBQWBPOQSA-N
Canonical SMILES: CC5=CC(=O)C6CC2C(=CCC1C(=O)N(C(=O)C12)c3ccccc3)C(c4ccc(F)c(c4)Br)C6(C)(C5(=O))
Standard InChI: InChI=1S/C30H25BrFNO4/c1-15-12-24(34)21-14-20-18(26(30(21,2)27(15)35)16-8-11-23(32)22(31)13-16)9-10-19-25(20)29(37)33(28(19)36)17-6-4-3-5-7-17/h3-9,11-13,19-21,25-26H,10,14H2,1-2H3/t19?,20?,21-,25?,26-,30+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CC=C4C(c5ccccc5)C6[CH]C=C[CH]C6CC4C3[CH]2

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.

1952482#13778

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.183; 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 · 1952161