Molecule card · MolClass #16939

1465025

1465025: 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: 16939
InChIKey: HMQYYGIDSLXFGC-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(NCCN1CCCCCC1)n3c4ccccc4(nc3(c2(C#N)))
Standard InChI: InChI=1S/C21H25N5/c1-16-14-20(23-10-13-25-11-6-2-3-7-12-25)26-19-9-5-4-8-18(19)24-21(26)17(16)15-22/h4-5,8-9,14,23H,2-3,6-7,10-13H2,1H3
Stored Murcko scaffold: n1c2ccccc2n3c1cccc3NCCN4CCCCCC4

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: 3; 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: 56.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.097; 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 · 1465025