Molecule card · MolClass #16908

3120409

3120409: 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: 16908
InChIKey: WCWMNXIAJQMFOU-UHFFFAOYSA-N
Canonical SMILES: CCC2NN(C(=O)c3cc1oc(C)cc1n23)C(CC)C(=O)NC4CCCC4
Standard InChI: InChI=1S/C20H26N4O3/c1-4-14(19(25)21-13-8-6-7-9-13)24-20(26)16-11-17-15(10-12(3)27-17)23(16)18(5-2)22-24/h10-11,13-14H,4-9H2,1-3H3,(H,21,25)
Stored Murcko scaffold: N1=Cn2c(cc3occc32)[CH]N1C[CH]NC4CCCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.1; 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 · 3120409