Molecule card · MolClass #15387

3032874

3032874: 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: 15387
InChIKey: WRVRAFQGAADFBV-UHFFFAOYSA-N
Canonical SMILES: O=C(CN3CNc2c(nnn2(c1cccc(c1)Cl))C3(=O))NC4CCCCC4
Standard InChI: InChI=1S/C18H19ClN6O2/c19-12-5-4-8-14(9-12)25-17-16(22-23-25)18(27)24(11-20-17)10-15(26)21-13-6-2-1-3-7-13/h4-5,8-9,11,13H,1-3,6-7,10H2,(H,21,26)
Stored Murcko scaffold: n1nn(-c2ccccc2)c3N=CN([CH]c13)C[CH]NC4CCCCC4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.836 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.069; 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 · 3032874