Molecule card · MolClass #17373

1622264

1622264: 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: 17373
InChIKey: YIBUPRRKJZEUHB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)OCC(O)Cn3c(nc2c3(C(=O)N(C)C(=O)N2(C)))N4CCNCC4
Standard InChI: InChI=1S/C21H28N6O5/c1-24-18-17(19(29)25(2)21(24)30)27(20(23-18)26-10-8-22-9-11-26)12-14(28)13-32-16-6-4-15(31-3)5-7-16/h4-7,14,22,28H,8-13H2,1-3H3
Stored Murcko scaffold: n1c2N[CH]N[CH]c2n(c1N3CCNCC3)CCCOc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.314; 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 · 1622264