Molecule card · MolClass #15292

1982616

1982616: 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: 15292
InChIKey: OFHGRVRFWFSRMK-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)n2nnnc2C3(CCCCC3)N4CCCCC4
Standard InChI: InChI=1S/C19H27N5/c1-16-9-8-10-17(15-16)24-18(20-21-22-24)19(11-4-2-5-12-19)23-13-6-3-7-14-23/h8-10,15H,2-7,11-14H2,1H3
Stored Murcko scaffold: n1nc(n(n1)-c2ccccc2)C3(N4CCCCC4)CCCCC3

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: 1; 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: 46.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.616; 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 · 1982616