Molecule card · MolClass #17449

3122491

3122491: 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: 17449
InChIKey: BYESPMUCZOURPD-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C3CCC(=O)N(CCC(=O)NCCN2C(C)CCCC2(C))N3
Standard InChI: InChI=1S/C23H32N4O2/c1-17-7-9-20(10-8-17)21-11-12-23(29)27(25-21)15-13-22(28)24-14-16-26-18(2)5-4-6-19(26)3/h7-12,18-19H,4-6,13-16H2,1-3H3,(H,24,28)
Stored Murcko scaffold: N1=C(C=C[CH]N1CC[CH]NCCN2CCCCC2)c3ccccc3

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: 6; 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: 49.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.837; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3122491