Molecule card · MolClass #16858

1938102

1938102: 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: 16858
InChIKey: VDZLLXRDFPMOMA-XIEYBQDHSA-N
Canonical SMILES: CCCCCCCCn3c(N=Cc1cccc(OCC)c1(O))nc2ccccc23
Standard InChI: InChI=1S/C24H31N3O2/c1-3-5-6-7-8-11-17-27-21-15-10-9-14-20(21)26-24(27)25-18-19-13-12-16-22(23(19)28)29-4-2/h9-10,12-16,18,28H,3-8,11,17H2,1-2H3/b25-18+
Stored Murcko scaffold: N(=Cc1ccccc1)c2nc3ccccc3[nH]2

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.674; 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.

Auto-fluorescence Prediction
Dataset #13 · 1938102