Molecule card · MolClass #17705

1978020

1978020: 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: 17705
InChIKey: YBYNXMLWTFQDGD-UHFFFAOYSA-N
Canonical SMILES: CCCN1CCN(CC1)c5ncnc4c5(c(C)c(C(=O)N2CCN(CC2)c3ccc(cc3)OC)s4)
Standard InChI: InChI=1S/C26H34N6O2S/c1-4-9-29-10-12-31(13-11-29)24-22-19(2)23(35-25(22)28-18-27-24)26(33)32-16-14-30(15-17-32)20-5-7-21(34-3)8-6-20/h5-8,18H,4,9-17H2,1-3H3
Stored Murcko scaffold: n1cnc(c2cc(sc12)[CH]N3CCN(c4ccccc4)CC3)N5CCNCC5

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.654 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.932; 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 · 1978020