Molecule card · MolClass #16641

1397765

1397765: 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: 16641
InChIKey: COMSLALHWOFOMI-UHFFFAOYSA-N
Canonical SMILES: Cc2nc3c(cnn3(c(C)c2(Cc1ccc(cc1)Cl)))C(=O)N4CCc5ccccc5(C4)
Standard InChI: InChI=1S/C25H23ClN4O/c1-16-22(13-18-7-9-21(26)10-8-18)17(2)30-24(28-16)23(14-27-30)25(31)29-12-11-19-5-3-4-6-20(19)15-29/h3-10,14H,11-13,15H2,1-2H3
Stored Murcko scaffold: n1cc(cn2ncc([CH]N3Cc4ccccc4CC3)c12)Cc5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.93 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.386; 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 · 1397765