Molecule card · MolClass #7165

26780-96-1

26780-96-1: 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: 7165
InChIKey: LXTWLWKMIBIJCO-UHFFFAOYSA-N
Canonical SMILES: CC2C(C)(C)Nc1ccccc1C2(C)C4C(C)(C)Nc3ccccc3C4(C)(C)
Standard InChI: InChI=1S/C26H36N2/c1-17-24(4,5)27-21-16-12-10-14-19(21)26(17,8)22-23(2,3)18-13-9-11-15-20(18)28-25(22,6)7/h9-17,22,27-28H,1-8H3
Stored Murcko scaffold: c1ccc2c(c1)NCC(C2)C3c4ccccc4NCC3

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.657; 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.

Toxicity Benchmark
Dataset #5 · 26780-96-1