Molecule card · MolClass #17381

1934205

1934205: 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: 17381
InChIKey: HUSWUBDMYRAXRD-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)CC(=O)N4CCn3c5ccc(cc5(c2CCCC4(c23)))C6CCCCC6
Standard InChI: InChI=1S/C27H38N4O/c1-28-12-14-29(15-13-28)19-26(32)30-16-17-31-24-11-10-21(20-6-3-2-4-7-20)18-23(24)22-8-5-9-25(30)27(22)31/h10-11,18,20,25H,2-9,12-17,19H2,1H3
Stored Murcko scaffold: c1cc2c(cc1C3CCCCC3)c4c5n2CCN([CH]CN6CCNCC6)C5CCC4

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: 4; 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: 31.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.618 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.269; 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 · 1934205