Molecule card · MolClass #16864

1247262

1247262: 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: 16864
InChIKey: XSUJNLGTNHCFAN-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCNc1ccc(cc1)NC2CCNc3cc4ccccc4(cc23)
Standard InChI: InChI=1S/C25H28N4/c1-3-29(4-2)16-15-26-21-9-11-22(12-10-21)28-24-13-14-27-25-18-20-8-6-5-7-19(20)17-23(24)25/h5-14,17-18,26H,3-4,15-16H2,1-2H3,(H,27,28)
Stored Murcko scaffold: n1ccc(Nc2ccccc2)c3cc4ccccc4cc13

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.948; 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 · 1247262