Molecule card · MolClass #11656

2121761

2121761: 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: 11656
InChIKey: VTKTXPZDLMLASC-UHFFFAOYSA-L
Canonical SMILES: Cc8ccc(NC2=[O+][Ni-2]6(Oc1cc3ccccc3(cc12))(Oc4cc7ccccc7(cc4C(Nc5ccc(C)cc5(C))=[O+]6)))c(C)c8
Standard InChI: InChI=1S/2C19H17NO2.Ni/c2*1-12-7-8-17(13(2)9-12)20-19(22)16-10-14-5-3-4-6-15(14)11-18(16)21;/h2*3-11,21H,1-2H3,(H,20,22);/q;;+2/p-2
Stored Murcko scaffold: O1c2cc3ccccc3cc2C(=[O+][Ni-2]14Oc5cc6ccccc6cc5C(=[O+]4)Nc7ccccc7)Nc8ccccc8

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 639.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.636; 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 · 2121761