Molecule card · MolClass #4770

68941-03-7

68941-03-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 4770
InChIKey: KCSOBOZCMQBPFM-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)N(c2ccc3ccccc3(c2))c4ccc5ccccc5(c4)
Standard InChI: InChI=1S/C26H20N2/c27-23-11-15-24(16-12-23)28(25-13-9-19-5-1-3-7-21(19)17-25)26-14-10-20-6-2-4-8-22(20)18-26/h1-18H,27H2
Stored Murcko scaffold: c1ccc(cc1)N(c2ccc3ccccc3c2)c4ccc5ccccc5c4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.078; 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.

Toxicity Benchmark
Dataset #5 · 68941-03-7