Molecule card · MolClass #11509

1952197

1952197: 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: 11509
InChIKey: UJBHKXGQSYCIBO-GGZMJKCSSA-N
Canonical SMILES: O=C6C8CC=C5C(CC3C(=O)N(NC1NCC(CC1Cl)C(F)(F)F)C(=O)C3(c2ccc(cc2)Cl)C5(c4ccc(F)c(c4)Br))C8(C(=O)N6c7ccccc7)
Standard InChI: InChI=1S/C38H25BrCl2F4N4O4/c39-27-14-18(6-13-29(27)42)31-23-11-12-24-30(35(52)48(33(24)50)22-4-2-1-3-5-22)25(23)16-26-34(51)49(36(53)37(26,31)19-7-9-21(40)10-8-19)47-32-28(41)15-20(17-46-32)38(43,44)45/h1-11,13-15,17,24-26,30-31H,12,16H2,(H,46,47)/t24?,25?,26-,30?,31-,37+/m0/s1
Stored Murcko scaffold: n1ccccc1NN2[CH]C3CC4C(=CCC5[CH]N([CH]C54)c6ccccc6)C(c7ccccc7)C3([CH]2)c8ccccc8

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 828.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.772; 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 · 1952197