Molecule card · MolClass #15654

1324880

1324880: 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: 15654
InChIKey: SIAPCDAVBFUUFQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1Cl)n4cc(c2ccccc2)c3c(ncnc34)NN5CCOCC5
Standard InChI: InChI=1S/C23H22ClN5O/c1-16-7-8-18(13-20(16)24)29-14-19(17-5-3-2-4-6-17)21-22(25-15-26-23(21)29)27-28-9-11-30-12-10-28/h2-8,13-15H,9-12H2,1H3,(H,25,26,27)
Stored Murcko scaffold: n1cnc2c(c1NN3CCOCC3)c(cn2-c4ccccc4)-c5ccccc5

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.

24811890#34641
17509855#44964

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: 55.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.907 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.779; 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 · 1324880