Molecule card · MolClass #17969

3123014

3123014: 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: 17969
InChIKey: ZPGFJQLQOJIRMB-UHFFFAOYSA-N
Canonical SMILES: CN5C(=O)c3cc(C(=O)N1CCN(CC1)C2CCCCN2)n(C)c3c4ccccc45
Standard InChI: InChI=1S/C23H23N5O2/c1-25-19(15-17-21(25)16-7-3-4-8-18(16)26(2)22(17)29)23(30)28-13-11-27(12-14-28)20-9-5-6-10-24-20/h3-10,15H,11-14H2,1-2H3
Stored Murcko scaffold: n1ccccc1N2CCN([CH]c3cc4[CH]Nc5ccccc5-c4[nH]3)CC2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.075; 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 · 3123014