Molecule card · MolClass #17319

3120832

3120832: 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: 17319
InChIKey: ZORZGZPBNNBFTA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)Cn4cc5CCc3oc(C(=O)NCCCN2CCCCCC2)c(C)c3c5(n4)
Standard InChI: InChI=1S/C28H36N4O2/c1-20-8-10-22(11-9-20)18-32-19-23-12-13-24-25(26(23)30-32)21(2)27(34-24)28(33)29-14-7-17-31-15-5-3-4-6-16-31/h8-11,19H,3-7,12-18H2,1-2H3,(H,29,33)
Stored Murcko scaffold: n1c2-c3cc(oc3CCc2cn1Cc4ccccc4)[CH]NCCCN5CCCCCC5

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.612 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.512; 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 · 3120832