Molecule card · MolClass #11643

2121694

2121694: 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: 11643
InChIKey: MBXNBYCQXFRCLX-BJZNPKPOSA-N
Canonical SMILES: Cc1ccc(cc1(C))C6(C)(CCC(=NN=C3CCC(C)(c2ccc(C)c(C)c2)c4cc(C)c(C)cc34)c5cc(C)c(C)cc56)
Standard InChI: InChI=1S/C42H48N2/c1-25-11-13-33(19-27(25)3)41(9)17-15-39(35-21-29(5)31(7)23-37(35)41)43-44-40-16-18-42(10,34-14-12-26(2)28(4)20-34)38-24-32(8)30(6)22-36(38)40/h11-14,19-24H,15-18H2,1-10H3/b43-39+,44-40+/t41-,42-/m1/s1
Stored Murcko scaffold: N(N=C1c2ccccc2C(c3ccccc3)CC1)=C4c5ccccc5C(c6ccccc6)CC4

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: 2; 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: 24.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.845 g/mol; CDK 2.12 · 2026-08-19
XLogP: 11.696; 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 · 2121694