Molecule card · MolClass #15073

1988100

1988100: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 15073
InChIKey: LBMWERLPTSXWHA-UHFFFAOYSA-N
Canonical SMILES: CN(CCNc2ccc3nnc(c1ccccc1)n3(n2))C4CCCCC4
Standard InChI: InChI=1S/C20H26N6/c1-25(17-10-6-3-7-11-17)15-14-21-18-12-13-19-22-23-20(26(19)24-18)16-8-4-2-5-9-16/h2,4-5,8-9,12-13,17H,3,6-7,10-11,14-15H2,1H3,(H,21,24)
Stored Murcko scaffold: n1nc(-c2ccccc2)n3nc(ccc13)NCCNC4CCCCC4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.563; 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 · 1988100