Molecule card · MolClass #16194

1947580

1947580: 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: 16194
InChIKey: WFWVLASVABFAMP-VBKFSLOCSA-N
Canonical SMILES: CCN3C(=O)C(=CNN=C1CCCC1)c2ccc(cc23)C=4CCC(=O)NN=4
Standard InChI: InChI=1S/C20H23N5O2/c1-2-25-18-11-13(17-9-10-19(26)24-23-17)7-8-15(18)16(20(25)27)12-21-22-14-5-3-4-6-14/h7-8,11-12,21H,2-6,9-10H2,1H3,(H,24,26)/b16-12-
Stored Murcko scaffold: [N]1[CH]C(=CNN=C2CCCC2)c3ccc(cc13)C4=NN[CH]CC4

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: 7; 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: 86.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.268; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1947580