Molecule card · MolClass #15596

1658005

1658005: 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: 15596
InChIKey: WIEOUNVMPLBDCJ-UHFFFAOYSA-N
Canonical SMILES: CC3CCC4NC2C(CC(C#N)C(=N)N2(CCCN1CCOCC1))C(=O)N4(C3)
Standard InChI: InChI=1S/C20H22N6O2/c1-14-3-4-17-23-19-16(20(27)26(17)13-14)11-15(12-21)18(22)25(19)6-2-5-24-7-9-28-10-8-24/h3-4,11,13,22H,2,5-10H2,1H3
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C=3C=C[CH]N(C13)CCCN4CCOCC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.22; 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 · 1658005