Molecule card · MolClass #14994

1166480

1166480: 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: 14994
InChIKey: UHAXHMRFSJQMPN-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)c2ccc(cc2)Nc5ncnc4c5(c3CCCCc3s4)
Standard InChI: InChI=1S/C21H25N5S/c1-25-10-12-26(13-11-25)16-8-6-15(7-9-16)24-20-19-17-4-2-3-5-18(17)27-21(19)23-14-22-20/h6-9,14H,2-5,10-13H2,1H3,(H,22,23,24)
Stored Murcko scaffold: n1cnc(Nc2ccc(cc2)N3CCNCC3)c4c1sc5c4CCCC5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.756; 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 · 1166480