Molecule card · MolClass #15982

1584021

1584021: 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: 15982
InChIKey: FCSMPNCJPCLUFF-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C(C(Oc1ccc(cc1)Cl)n2cncn2)n5nnnc5(C(c3ccccc3)N4CCCCC4)
Standard InChI: InChI=1S/C27H33ClN8O/c1-27(2,3)24(26(35-19-29-18-30-35)37-22-14-12-21(28)13-15-22)36-25(31-32-33-36)23(20-10-6-4-7-11-20)34-16-8-5-9-17-34/h4,6-7,10-15,18-19,23-24,26H,5,8-9,16-17H2,1-3H3
Stored Murcko scaffold: n1nc(n(n1)CC(Oc2ccccc2)n3ncnc3)C(c4ccccc4)N5CCCCC5

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 521.058 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.647; 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 · 1584021