Molecule card · MolClass #14991

1183500

1183500: 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: 14991
InChIKey: JESQVUVUFPYALS-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)c3c(ncn3(Cc1nc(N)nc(n1)N2CCCCC2))N(C)C4(=O)
Standard InChI: InChI=1S/C16H21N9O2/c1-22-12-11(13(26)23(2)16(22)27)25(9-18-12)8-10-19-14(17)21-15(20-10)24-6-4-3-5-7-24/h9H,3-8H2,1-2H3,(H2,17,19,20,21)
Stored Murcko scaffold: n1cnc(nc1N2CCCCC2)Cn3cnc4N[CH]N[CH]c43

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: 6; 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: 119.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.941; 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 · 1183500