Molecule card · MolClass #16025

1258026

1258026: 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: 16025
InChIKey: ZMXYJONAFPIYBK-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(C)n(CC(O)CN1C(=O)NC(C)(C)C1(=O))n2
Standard InChI: InChI=1S/C13H20N4O3/c1-8-5-9(2)17(15-8)7-10(18)6-16-11(19)13(3,4)14-12(16)20/h5,10,18H,6-7H2,1-4H3,(H,14,20)
Stored Murcko scaffold: n1cccn1CCCN2[CH]NC[CH]2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.767; 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 · 1258026