Molecule card · MolClass #11513

1952203

1952203: 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: 11513
InChIKey: VBCFAHTWMNZMPO-NTLWWQMOSA-N
Canonical SMILES: O=C2C(=C(C(=O)C3(C(c1ccc(F)c(c1)Br)C4=CCN5C(=O)N(C(=O)N5(C4(CC23Cl)))c6ccccc6)Cl)Cl)Cl
Standard InChI: InChI=1S/C26H15BrCl4FN3O4/c27-15-10-12(6-7-16(15)32)18-14-8-9-33-23(38)34(13-4-2-1-3-5-13)24(39)35(33)17(14)11-25(30)21(36)19(28)20(29)22(37)26(18,25)31/h1-8,10,17-18H,9,11H2/t17?,18-,25+,26-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N3N([CH]2)C4C(=CC3)C(c5ccccc5)C6[CH]C=C[CH]C6C4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 674.13 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.125; 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 · 1952203