Molecule card · MolClass #16530

1976801

1976801: 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: 16530
InChIKey: VDCBYNSIOBQHIK-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)NCC1CCCNC1)Sc3nc2ccccc2c(NCCOC)n3
Standard InChI: InChI=1S/C21H25N5O2S/c1-3-18(20(27)24-14-15-7-6-10-22-13-15)29-21-25-17-9-5-4-8-16(17)19(26-21)23-11-12-28-2/h4-10,13,18H,3,11-12,14H2,1-2H3,(H,24,27)(H,23,25,26)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CSc2ncc3ccccc3n2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.603; 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 · 1976801