Molecule card · MolClass #2727

131862-20-9

131862-20-9: 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: 2727
InChIKey: DLMVVDUVGYXJMF-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)c2cccc1oc(nc12)c3ccccc3
Standard InChI: InChI=1S/C18H19N3O2/c1-21(2)12-11-19-17(22)14-9-6-10-15-16(14)20-18(23-15)13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,19,22)
Stored Murcko scaffold: n1c(oc2ccccc12)-c3ccccc3

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.

2-(4-methoxyphenyl)-1,3-benzoxazole#2389
131862-19-6#2665
835-71-2#3006
835-64-3#3812
833-50-1#4413
32959-60-7#5050
1141-35-1#5472
14625-58-2#7047
22868-29-7#7283
888125#10635
879560#10642
1723668#13096
1438838#13361
1250822#13371
1207097#13413
1229593#13426
1239560#13471
1531666#13513
1709602#13518
1493717#18147

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.418; 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 · 131862-20-9