Molecule card · MolClass #16900

1988187

1988187: 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: 16900
InChIKey: VVJXXJOLLSIBOA-UHFFFAOYSA-N
Canonical SMILES: c1ccc3c(c1)c(CC2CCCNC2)nnc3N4CCC5(CC4)(OCCO5)
Standard InChI: InChI=1S/C21H22N4O2/c1-2-6-18-17(5-1)19(14-16-4-3-9-22-15-16)23-24-20(18)25-10-7-21(8-11-25)26-12-13-27-21/h1-6,9,15H,7-8,10-14H2
Stored Murcko scaffold: n1nc(c2ccccc2c1N3CCC4(OCCO4)CC3)Cc5cnccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.124; 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 · 1988187