Molecule card · MolClass #16350

1317594

1317594: 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: 16350
InChIKey: PCNCYHUODDGJED-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)c2nnn(c2(CN1CCC(CC1)C(N)=O))c3nonc3(N)
Standard InChI: InChI=1S/C15H22N8O4/c1-8(2)26-15(25)11-10(7-22-5-3-9(4-6-22)13(17)24)23(21-18-11)14-12(16)19-27-20-14/h8-9H,3-7H2,1-2H3,(H2,16,19)(H2,17,24)
Stored Murcko scaffold: n1nn(-c2nonc2)c(c1)CN3CCCCC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.366; 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 · 1317594