Molecule card · MolClass #6400

25834-80-4

25834-80-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6400
InChIKey: KKVLCJIOPNYOQN-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)Cc3ccc(N)c(Cc2ccc(N)cc2)c3
Standard InChI: InChI=1S/C20H21N3/c21-18-6-1-14(2-7-18)11-16-5-10-20(23)17(13-16)12-15-3-8-19(22)9-4-15/h1-10,13H,11-12,21-23H2
Stored Murcko scaffold: c1ccc(cc1)Cc2cccc(c2)Cc3ccccc3

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.

Tyloxapol#2044
1031871#13104

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.292; 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 · 25834-80-4
Ames Categorization
Dataset #6 · 25834-80-4