Molecule card · MolClass #15072

1175313

1175313: 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: 15072
InChIKey: YRECYLODAFFLEU-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1CCCCC1)Oc2ccccc2c4nnc3CCCCCn34
Standard InChI: InChI=1S/C20H26N4O2/c25-20(21-15-9-3-1-4-10-15)26-17-12-7-6-11-16(17)19-23-22-18-13-5-2-8-14-24(18)19/h6-7,11-12,15H,1-5,8-10,13-14H2,(H,21,25)
Stored Murcko scaffold: n1nc2n(c1-c3ccccc3O[CH]NC4CCCCC4)CCCCC2

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.158; 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 · 1175313