Molecule card · MolClass #15390

3123214

3123214: 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: 15390
InChIKey: VPGWWEGJRJSYBS-UHFFFAOYSA-N
Canonical SMILES: O=C(CCN1c2ccccc2(OC1=S))N3CCn5c(C3)nc4ccccc45
Standard InChI: InChI=1S/C20H18N4O2S/c25-19(9-10-24-16-7-3-4-8-17(16)26-20(24)27)22-11-12-23-15-6-2-1-5-14(15)21-18(23)13-22/h1-8H,9-13H2
Stored Murcko scaffold: n1c2ccccc2n3c1CN([CH]CCN4[CH]Oc5ccccc54)CC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.206; 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 · 3123214