Molecule card · MolClass #16624

1909005

1909005: 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: 16624
InChIKey: PXDVWTISVGJVQN-YDZHTSKRSA-N
Canonical SMILES: CN(C)C=NC1NC(C(C#N)CC1(C#N))N2CCN(CC2)C3CCCC(N3)Cl
Standard InChI: InChI=1S/C19H19ClN8/c1-26(2)13-23-18-14(11-21)10-15(12-22)19(25-18)28-8-6-27(7-9-28)17-5-3-4-16(20)24-17/h3-5,10,13H,6-9H2,1-2H3/b23-13+
Stored Murcko scaffold: n1ccccc1N2CCN(c3ncccc3)CC2

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.

SEW 05965#80725
SEW 06307#81356

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.861 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.329; 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 · 1909005