Molecule card · MolClass #17624

3122365

3122365: 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: 17624
InChIKey: PPZOGLJQAPHWCK-UHFFFAOYSA-N
Canonical SMILES: Cc1nnn(n1)C35(CC2CC(CC(C2)(C3)C(=O)N4CCCCCC4)C5)
Standard InChI: InChI=1S/C19H29N5O/c1-14-20-22-24(21-14)19-11-15-8-16(12-19)10-18(9-15,13-19)17(25)23-6-4-2-3-5-7-23/h15-16H,2-13H2,1H3
Stored Murcko scaffold: n1nn(nc1)C23CC4CC(CC([CH]N5CCCCCC5)(C4)C2)C3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.802; 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 · 3122365