Structure of molecule 18052

Molecule card · MolClass #18052

1557708

1557708: 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
18052
InChIKey
XVACPGFHKFDSDD-UHFFFAOYSA-N
Canonical SMILES
CCN(CC)CCNc3nc1c(C(=O)N(C)C(=O)N1(C))n3(C(C)c2ccccc2)
Standard InChI
InChI=1S/C21H30N6O2/c1-6-26(7-2)14-13-22-20-23-18-17(19(28)25(5)21(29)24(18)4)27(20)15(3)16-11-9-8-10-12-16/h8-12,15H,6-7,13-14H2,1-5H3,(H,22,23)
Stored Murcko scaffold
n1cn(c2[CH]N[CH]Nc12)Cc3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
67.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
398.503 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.466
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 · 1557708