Molecule card · MolClass #16591

1948769

1948769: 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: 16591
InChIKey: TUEWJPKTZFWYOL-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)NC=3NC(N)=NC2(CCCC2)N=3
Standard InChI: InChI=1S/C15H21N5/c1-10-5-6-11(2)12(9-10)17-14-18-13(16)19-15(20-14)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H4,16,17,18,19,20)
Stored Murcko scaffold: N1=CNC(=NC12CCCC2)Nc3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.778; 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 · 1948769